(1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C43H62O5Si2 — CID 11456809

IUPAC(1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C43H62O5Si2/c1-34-20-16-21-35-22-17-23-36(46-35)24-19-31-41(44)47-38(26-18-25-37(32-34)48-49(8,9)42(2,3)4)33-45-50(43(5,6)7,39-27-12-10-13-28-39)40-29-14-11-15-30-40/h10-15,17-19,23,25,27-31,35-38H,1,16,20-22,24,26,32-33H2,2-9H3/b25-18+,31-19-/t35-,36+,37-,38+/m1/s1
InChIKeyQCFMLOWCCPOXHE-ILRVJRAUSA-N
MW715.14 g/mol
LogP9.60
Rot. Bonds7

About (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 11456809) has the molecular formula C43H62O5Si2 and a molecular weight of 715.14 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID11456809
Molecular FormulaC43H62O5Si2
Molecular Weight715.14 g/mol
Exact Mass714.41
IUPAC Name(1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C43H62O5Si2/c1-34-20-16-21-35-22-17-23-36(46-35)24-19-31-41(44)47-38(26-18-25-37(32-34)48-49(8,9)42(2,3)4)33-45-50(43(5,6)7,39-27-12-10-13-28-39)40-29-14-11-15-30-40/h10-15,17-19,23,25,27-31,35-38H,1,16,20-22,24,26,32-33H2,2-9H3/b25-18+,31-19-/t35-,36+,37-,38+/m1/s1
InChIKeyQCFMLOWCCPOXHE-ILRVJRAUSA-N
XLogP9.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.14
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Related Compounds

(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 10907211
9,10,11-trihydroxy-7-[2-hydroxy-4-(4-methyl-3,6-dihydro-2H-pyran-2-yl)but-3-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
CID 91132338
(1R,3E,7S,9E,11S,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 89079704
(1R,7S,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90854583
(1R,3E,7S,9E,11R,15S,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-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027004
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
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CID 56616386
2-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-methylidenecyclohexyl]acetaldehyde
CID 11082324
tert-butyl-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydrofuran-2-yl]methoxy]-diphenylsilane
CID 102304224
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875

Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 11456809) is (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CCC[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is QCFMLOWCCPOXHE-ILRVJRAUSA-N. The full InChI is InChI=1S/C43H62O5Si2/c1-34-20-16-21-35-22-17-23-36(46-35)24-19-31-41(44)47-38(26-18-25-37(32-34)48-49(8,9)42(2,3)4)33-45-50(43(5,6)7,39-27-12-10-13-28-39)40-29-14-11-15-30-40/h10-15,17-19,23,25,27-31,35-38H,1,16,20-22,24,26,32-33H2,2-9H3/b25-18+,31-19-/t35-,36+,37-,38+/m1/s1.
What are the key properties of (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 715.14 g/mol, XLogP of 9.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 11456809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).