(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid

C36H60O6Si — CID 67872278

IUPAC(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=CC(=O)C[C@H](CC(=O)O)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C36H60O6Si/c1-12-14-27-19-28-16-15-26(9)31(34(28)32(20-27)41-35(40)36(10,11)13-2)18-17-29(37)21-30(22-33(38)39)42-43(23(3)4,24(5)6)25(7)8/h12,14-18,23-28,30-32,34H,13,19-22H2,1-11H3,(H,38,39)/b14-12+,18-17?/t26-,27-,28-,30+,31-,32-,34-/m0/s1
InChIKeyMFQPCSBIILNDOH-TYINSSIXSA-N
MW616.96 g/mol
LogP8.93
Rot. Bonds15

About (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid

(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid (PubChem CID 67872278) has the molecular formula C36H60O6Si and a molecular weight of 616.96 g/mol. Its IUPAC name is (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid
PubChem CID67872278
Molecular FormulaC36H60O6Si
Molecular Weight616.96 g/mol
Exact Mass616.42
IUPAC Name(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=CC(=O)C[C@H](CC(=O)O)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C36H60O6Si/c1-12-14-27-19-28-16-15-26(9)31(34(28)32(20-27)41-35(40)36(10,11)13-2)18-17-29(37)21-30(22-33(38)39)42-43(23(3)4,24(5)6)25(7)8/h12,14-18,23-28,30-32,34H,13,19-22H2,1-11H3,(H,38,39)/b14-12+,18-17?/t26-,27-,28-,30+,31-,32-,34-/m0/s1
InChIKeyMFQPCSBIILNDOH-TYINSSIXSA-N
XLogP8.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.96
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The IUPAC name of (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid (CID 67872278) is (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid.
What is the SMILES notation for (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The canonical SMILES for (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid is C/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](C=CC(=O)C[C@H](CC(=O)O)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid?
The InChIKey is MFQPCSBIILNDOH-TYINSSIXSA-N. The full InChI is InChI=1S/C36H60O6Si/c1-12-14-27-19-28-16-15-26(9)31(34(28)32(20-27)41-35(40)36(10,11)13-2)18-17-29(37)21-30(22-33(38)39)42-43(23(3)4,24(5)6)25(7)8/h12,14-18,23-28,30-32,34H,13,19-22H2,1-11H3,(H,38,39)/b14-12+,18-17?/t26-,27-,28-,30+,31-,32-,34-/m0/s1.
What are the key properties of (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid?
(3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid has a molecular weight of 616.96 g/mol, XLogP of 8.93, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxo-3-tri(propan-2-yl)silyloxyhept-6-enoic acid is sourced from PubChem (CID 67872278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).