(4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol

C16H22O2 — CID 122676919

IUPAC(4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol
SMILESC=C1OC2(O)CC3(C)CCCC(=C)[C@@H]3CC2=C1C
InChIInChI=1S/C16H22O2/c1-10-6-5-7-15(4)9-16(17)14(8-13(10)15)11(2)12(3)18-16/h13,17H,1,3,5-9H2,2,4H3/t13-,15?,16?/m0/s1
InChIKeyZOTBFKUWFUQPQE-JEYLPNPQSA-N
MW246.35 g/mol
LogP3.69
Rot. Bonds

About (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol

(4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol (PubChem CID 122676919) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol.

Molecular Properties

Compound Name(4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol
PubChem CID122676919
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol
SMILESC=C1OC2(O)CC3(C)CCCC(=C)[C@@H]3CC2=C1C
InChIInChI=1S/C16H22O2/c1-10-6-5-7-15(4)9-16(17)14(8-13(10)15)11(2)12(3)18-16/h13,17H,1,3,5-9H2,2,4H3/t13-,15?,16?/m0/s1
InChIKeyZOTBFKUWFUQPQE-JEYLPNPQSA-N
XLogP3.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.69
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 (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol?
The IUPAC name of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol (CID 122676919) is (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol.
What is the SMILES notation for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol?
The canonical SMILES for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol is C=C1OC2(O)CC3(C)CCCC(=C)[C@@H]3CC2=C1C.
What is the InChIKey of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol?
The InChIKey is ZOTBFKUWFUQPQE-JEYLPNPQSA-N. The full InChI is InChI=1S/C16H22O2/c1-10-6-5-7-15(4)9-16(17)14(8-13(10)15)11(2)12(3)18-16/h13,17H,1,3,5-9H2,2,4H3/t13-,15?,16?/m0/s1.
What are the key properties of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol?
(4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol has a molecular weight of 246.35 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-ol is sourced from PubChem (CID 122676919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).