(1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione

C41H68O7Si2 — CID 11204888

IUPAC(1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione
SMILESCC1=CCO[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H](C)C[C@@H]3CC=C[C@@H](C/C=C\C(=O)O2)O3)C1
InChIInChI=1S/C41H68O7Si2/c1-30-24-25-44-34(27-30)22-23-38(48-50(11,12)41(6,7)8)37-20-14-19-36(47-49(9,10)40(3,4)5)29-32(42)26-31(2)28-35-18-13-16-33(45-35)17-15-21-39(43)46-37/h13-16,19,21-24,31,33-38H,17-18,20,25-29H2,1-12H3/b19-14+,21-15-,23-22+/t31-,33-,34+,35-,36+,37-,38-/m0/s1
InChIKeyUEZPKWNKYGJMSS-DFDUCPRLSA-N
MW729.16 g/mol
LogP9.97
Rot. Bonds7

About (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione

(1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione (PubChem CID 11204888) has the molecular formula C41H68O7Si2 and a molecular weight of 729.16 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione.

Molecular Properties

Compound Name(1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione
PubChem CID11204888
Molecular FormulaC41H68O7Si2
Molecular Weight729.16 g/mol
Exact Mass728.45
IUPAC Name(1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione
SMILESCC1=CCO[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H](C)C[C@@H]3CC=C[C@@H](C/C=C\C(=O)O2)O3)C1
InChIInChI=1S/C41H68O7Si2/c1-30-24-25-44-34(27-30)22-23-38(48-50(11,12)41(6,7)8)37-20-14-19-36(47-49(9,10)40(3,4)5)29-32(42)26-31(2)28-35-18-13-16-33(45-35)17-15-21-39(43)46-37/h13-16,19,21-24,31,33-38H,17-18,20,25-29H2,1-12H3/b19-14+,21-15-,23-22+/t31-,33-,34+,35-,36+,37-,38-/m0/s1
InChIKeyUEZPKWNKYGJMSS-DFDUCPRLSA-N
XLogP9.97
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.16
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[(2R,6R)-2-[(2R,6S,7E,10S,11S,12E)-6,11-bis[[tert-butyl(dimethyl)silyl]oxy]-10-hydroxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-oxotrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 11274174
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
CID 102146558
(3E,5S,6S,7S,9R,11E,13E,15S,16R)-6-[tert-butyl(dimethyl)silyl]oxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 134845514
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
CID 134887037
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(1R,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yne-5,13-dione
CID 134918971
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 134940029
[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate
CID 134948856
[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate
CID 135018305

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione?
The IUPAC name of (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione (CID 11204888) is (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione.
What is the SMILES notation for (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione?
The canonical SMILES for (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione is CC1=CCO[C@H](/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@H](C)C[C@@H]3CC=C[C@@H](C/C=C\C(=O)O2)O3)C1.
What is the InChIKey of (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione?
The InChIKey is UEZPKWNKYGJMSS-DFDUCPRLSA-N. The full InChI is InChI=1S/C41H68O7Si2/c1-30-24-25-44-34(27-30)22-23-38(48-50(11,12)41(6,7)8)37-20-14-19-36(47-49(9,10)40(3,4)5)29-32(42)26-31(2)28-35-18-13-16-33(45-35)17-15-21-39(43)46-37/h13-16,19,21-24,31,33-38H,17-18,20,25-29H2,1-12H3/b19-14+,21-15-,23-22+/t31-,33-,34+,35-,36+,37-,38-/m0/s1.
What are the key properties of (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione?
(1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione has a molecular weight of 729.16 g/mol, XLogP of 9.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11S,15R,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-triene-5,13-dione is sourced from PubChem (CID 11204888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).