(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C19H34O2 — CID 88974857

IUPAC(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=C(CCCC(C)(C)OC)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O2/c1-14(8-6-12-18(2,3)21-5)15-10-11-16-17(20)9-7-13-19(15,16)4/h15-17,20H,1,6-13H2,2-5H3/t15-,16+,17+,19-/m1/s1
InChIKeyXASZAWSMPCVFBU-VUHPKUFZSA-N
MW294.48 g/mol
LogP4.72
Rot. Bonds6

About (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 88974857) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID88974857
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC=C(CCCC(C)(C)OC)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O2/c1-14(8-6-12-18(2,3)21-5)15-10-11-16-17(20)9-7-13-19(15,16)4/h15-17,20H,1,6-13H2,2-5H3/t15-,16+,17+,19-/m1/s1
InChIKeyXASZAWSMPCVFBU-VUHPKUFZSA-N
XLogP4.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.72
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,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 88974857) is (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C=C(CCCC(C)(C)OC)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is XASZAWSMPCVFBU-VUHPKUFZSA-N. The full InChI is InChI=1S/C19H34O2/c1-14(8-6-12-18(2,3)21-5)15-10-11-16-17(20)9-7-13-19(15,16)4/h15-17,20H,1,6-13H2,2-5H3/t15-,16+,17+,19-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 294.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-(6-methoxy-6-methylhept-1-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 88974857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).