(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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

C37H58O6Si — CID 59026988

IUPAC(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C37H58O6Si/c1-27-21-22-40-31(24-27)19-20-34(39-7)35-17-11-16-33(43-44(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(41-32)14-12-18-36(38)42-35/h10-13,16,18-21,28,30-35H,3,14-15,17,22-26H2,1-2,4-9H3/b16-11+,18-12-,20-19+/t28-,30-,31+,32-,33-,34-,35-/m0/s1
InChIKeyXGYUWZWYRHUMDV-OFGRPBGXSA-N
MW626.95 g/mol
LogP8.58
Rot. Bonds6

About (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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

(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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 (PubChem CID 59026988) has the molecular formula C37H58O6Si and a molecular weight of 626.95 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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.

Molecular Properties

Compound Name(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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
PubChem CID59026988
Molecular FormulaC37H58O6Si
Molecular Weight626.95 g/mol
Exact Mass626.40
IUPAC Name(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C1)O2
InChIInChI=1S/C37H58O6Si/c1-27-21-22-40-31(24-27)19-20-34(39-7)35-17-11-16-33(43-44(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(41-32)14-12-18-36(38)42-35/h10-13,16,18-21,28,30-35H,3,14-15,17,22-26H2,1-2,4-9H3/b16-11+,18-12-,20-19+/t28-,30-,31+,32-,33-,34-,35-/m0/s1
InChIKeyXGYUWZWYRHUMDV-OFGRPBGXSA-N
XLogP8.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.95
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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?
The IUPAC name of (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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 59026988) is (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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.
What is the SMILES notation for (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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?
The canonical SMILES for (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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 is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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?
The InChIKey is XGYUWZWYRHUMDV-OFGRPBGXSA-N. The full InChI is InChI=1S/C37H58O6Si/c1-27-21-22-40-31(24-27)19-20-34(39-7)35-17-11-16-33(43-44(8,9)37(4,5)6)26-29(3)23-28(2)25-32-15-10-13-30(41-32)14-12-18-36(38)42-35/h10-13,16,18-21,28,30-35H,3,14-15,17,22-26H2,1-2,4-9H3/b16-11+,18-12-,20-19+/t28-,30-,31+,32-,33-,34-,35-/m0/s1.
What are the key properties of (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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?
(1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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 has a molecular weight of 626.95 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11R,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-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 is sourced from PubChem (CID 59026988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).