(3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol

C16H24O3 — CID 10754107

IUPAC(3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol
SMILESC=C1CO[C@]2(OC)C[C@H](C)C3=C(CC(C)(C)C3)[C@]12O
InChIInChI=1S/C16H24O3/c1-10-6-15(18-5)16(17,11(2)9-19-15)13-8-14(3,4)7-12(10)13/h10,17H,2,6-9H2,1,3-5H3/t10-,15+,16+/m0/s1
InChIKeyAZRNIYBMPDJCCN-AMKSKSKJSA-N
MW264.36 g/mol
LogP2.80
Rot. Bonds1

About (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol

(3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol (PubChem CID 10754107) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol.

Molecular Properties

Compound Name(3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol
PubChem CID10754107
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol
SMILESC=C1CO[C@]2(OC)C[C@H](C)C3=C(CC(C)(C)C3)[C@]12O
InChIInChI=1S/C16H24O3/c1-10-6-15(18-5)16(17,11(2)9-19-15)13-8-14(3,4)7-12(10)13/h10,17H,2,6-9H2,1,3-5H3/t10-,15+,16+/m0/s1
InChIKeyAZRNIYBMPDJCCN-AMKSKSKJSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol?
The IUPAC name of (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol (CID 10754107) is (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol.
What is the SMILES notation for (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol?
The canonical SMILES for (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol is C=C1CO[C@]2(OC)C[C@H](C)C3=C(CC(C)(C)C3)[C@]12O.
What is the InChIKey of (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol?
The InChIKey is AZRNIYBMPDJCCN-AMKSKSKJSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-6-15(18-5)16(17,11(2)9-19-15)13-8-14(3,4)7-12(10)13/h10,17H,2,6-9H2,1,3-5H3/t10-,15+,16+/m0/s1.
What are the key properties of (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol?
(3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol has a molecular weight of 264.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,8bS)-3a-methoxy-5,7,7-trimethyl-1-methylidene-4,5,6,8-tetrahydrocyclopenta[e][1]benzofuran-8b-ol is sourced from PubChem (CID 10754107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).