(3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol

C35H64O4 — CID 137403894

IUPAC(3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol
SMILESCCCCC1=CC[C@]2(C)C(C3CCC(C(C)(CC)OC)O3)[C@@H](OC)C[C@@]2(C)C1CCC(C)C(C)(C)[C@@H](O)CC
InChIInChI=1S/C35H64O4/c1-12-15-16-25-21-22-33(7)31(27-19-20-30(39-27)35(9,14-3)38-11)28(37-10)23-34(33,8)26(25)18-17-24(4)32(5,6)29(36)13-2/h21,24,26-31,36H,12-20,22-23H2,1-11H3/t24?,26?,27?,28-,29-,30?,31?,33+,34-,35?/m0/s1
InChIKeyLMOJFWOHJQZFBU-BAEWCZCHSA-N
MW548.89 g/mol
LogP8.75
Rot. Bonds14

About (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol

(3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol (PubChem CID 137403894) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol.

Molecular Properties

Compound Name(3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol
PubChem CID137403894
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name(3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol
SMILESCCCCC1=CC[C@]2(C)C(C3CCC(C(C)(CC)OC)O3)[C@@H](OC)C[C@@]2(C)C1CCC(C)C(C)(C)[C@@H](O)CC
InChIInChI=1S/C35H64O4/c1-12-15-16-25-21-22-33(7)31(27-19-20-30(39-27)35(9,14-3)38-11)28(37-10)23-34(33,8)26(25)18-17-24(4)32(5,6)29(36)13-2/h21,24,26-31,36H,12-20,22-23H2,1-11H3/t24?,26?,27?,28-,29-,30?,31?,33+,34-,35?/m0/s1
InChIKeyLMOJFWOHJQZFBU-BAEWCZCHSA-N
XLogP8.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol?
The IUPAC name of (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol (CID 137403894) is (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol.
What is the SMILES notation for (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol?
The canonical SMILES for (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol is CCCCC1=CC[C@]2(C)C(C3CCC(C(C)(CC)OC)O3)[C@@H](OC)C[C@@]2(C)C1CCC(C)C(C)(C)[C@@H](O)CC.
What is the InChIKey of (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol?
The InChIKey is LMOJFWOHJQZFBU-BAEWCZCHSA-N. The full InChI is InChI=1S/C35H64O4/c1-12-15-16-25-21-22-33(7)31(27-19-20-30(39-27)35(9,14-3)38-11)28(37-10)23-34(33,8)26(25)18-17-24(4)32(5,6)29(36)13-2/h21,24,26-31,36H,12-20,22-23H2,1-11H3/t24?,26?,27?,28-,29-,30?,31?,33+,34-,35?/m0/s1.
What are the key properties of (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol?
(3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol has a molecular weight of 548.89 g/mol, XLogP of 8.75, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[(2S,3aS,7aR)-5-butyl-2-methoxy-1-[5-(2-methoxybutan-2-yl)oxolan-2-yl]-3a,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-4-yl]-4,4,5-trimethylheptan-3-ol is sourced from PubChem (CID 137403894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).