(3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C19H34O2 — CID 70880115

IUPAC(3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCOCC(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O2/c1-14(10-12-21-13-18(2,3)4)15-8-9-16-17(20)7-6-11-19(15,16)5/h8,14,16-17,20H,6-7,9-13H2,1-5H3/t14-,16+,17+,19-/m1/s1
InChIKeyCWTGKWIUASRYMF-QSOKESPWSA-N
MW294.48 g/mol
LogP4.57
Rot. Bonds5

About (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 70880115) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID70880115
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCOCC(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O2/c1-14(10-12-21-13-18(2,3)4)15-8-9-16-17(20)7-6-11-19(15,16)5/h8,14,16-17,20H,6-7,9-13H2,1-5H3/t14-,16+,17+,19-/m1/s1
InChIKeyCWTGKWIUASRYMF-QSOKESPWSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 70880115) is (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](CCOCC(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is CWTGKWIUASRYMF-QSOKESPWSA-N. The full InChI is InChI=1S/C19H34O2/c1-14(10-12-21-13-18(2,3)4)15-8-9-16-17(20)7-6-11-19(15,16)5/h8,14,16-17,20H,6-7,9-13H2,1-5H3/t14-,16+,17+,19-/m1/s1.
What are the key properties of (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 294.48 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-1-[(2R)-4-(2,2-dimethylpropoxy)butan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 70880115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).