(1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol

C16H28O2 — CID 10923031

IUPAC(1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC)[C@@H]12
InChIInChI=1S/C16H28O2/c1-11-6-7-13(17)16(4)9-8-12(14(11)16)10-15(2,3)18-5/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m1/s1
InChIKeyCYQGXILAKXOOOO-KQTLUZQSSA-N
MW252.40 g/mol
LogP3.54
Rot. Bonds3

About (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol

(1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol (PubChem CID 10923031) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol
PubChem CID10923031
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC)[C@@H]12
InChIInChI=1S/C16H28O2/c1-11-6-7-13(17)16(4)9-8-12(14(11)16)10-15(2,3)18-5/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m1/s1
InChIKeyCYQGXILAKXOOOO-KQTLUZQSSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol (CID 10923031) is (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol is C=C1CC[C@@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC)[C@@H]12.
What is the InChIKey of (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol?
The InChIKey is CYQGXILAKXOOOO-KQTLUZQSSA-N. The full InChI is InChI=1S/C16H28O2/c1-11-6-7-13(17)16(4)9-8-12(14(11)16)10-15(2,3)18-5/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m1/s1.
What are the key properties of (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol?
(1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol has a molecular weight of 252.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,7aS)-1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 10923031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).