[(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate

C31H54O6Si — CID 18641961

IUPAC[(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C)CC23OC2C[C@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@@H]13
InChIInChI=1S/C31H54O6Si/c1-11-30(7,8)28(33)35-24-14-19(2)18-31-25(36-31)15-20(3)23(27(24)31)13-12-21-16-22(17-26(32)34-21)37-38(9,10)29(4,5)6/h19-25,27H,11-18H2,1-10H3/t19-,20-,21+,22+,23-,24-,25?,27-,31?/m0/s1
InChIKeyBTMQVWJCAZVHFY-SFQLELQNSA-N
MW550.85 g/mol
LogP7.05
Rot. Bonds8

About [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate

[(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate (PubChem CID 18641961) has the molecular formula C31H54O6Si and a molecular weight of 550.85 g/mol. Its IUPAC name is [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate
PubChem CID18641961
Molecular FormulaC31H54O6Si
Molecular Weight550.85 g/mol
Exact Mass550.37
IUPAC Name[(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C)CC23OC2C[C@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@@H]13
InChIInChI=1S/C31H54O6Si/c1-11-30(7,8)28(33)35-24-14-19(2)18-31-25(36-31)15-20(3)23(27(24)31)13-12-21-16-22(17-26(32)34-21)37-38(9,10)29(4,5)6/h19-25,27H,11-18H2,1-10H3/t19-,20-,21+,22+,23-,24-,25?,27-,31?/m0/s1
InChIKeyBTMQVWJCAZVHFY-SFQLELQNSA-N
XLogP7.05
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate (CID 18641961) is [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@H](C)CC23OC2C[C@H](C)[C@H](CC[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)[C@@H]13.
What is the InChIKey of [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate?
The InChIKey is BTMQVWJCAZVHFY-SFQLELQNSA-N. The full InChI is InChI=1S/C31H54O6Si/c1-11-30(7,8)28(33)35-24-14-19(2)18-31-25(36-31)15-20(3)23(27(24)31)13-12-21-16-22(17-26(32)34-21)37-38(9,10)29(4,5)6/h19-25,27H,11-18H2,1-10H3/t19-,20-,21+,22+,23-,24-,25?,27-,31?/m0/s1.
What are the key properties of [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate?
[(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate has a molecular weight of 550.85 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,4aS,5S,7S)-4-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1aH-naphtho[4a,5-b]oxiren-5-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 18641961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).