(3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one

C15H20O4 — CID 170988413

IUPAC(3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one
SMILESC=C1CO[C@@]2(O)C=C3C(=O)CC[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H20O4/c1-9-4-5-12(16)11-6-15(18)14(17,8-13(9,11)3)10(2)7-19-15/h6,9,17-18H,2,4-5,7-8H2,1,3H3/t9-,13+,14+,15-/m0/s1
InChIKeyYFLXBCBXTNHPLH-MOZUYYIMSA-N
MW264.32 g/mol
LogP1.33
Rot. Bonds

About (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one

(3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one (PubChem CID 170988413) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one
PubChem CID170988413
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one
SMILESC=C1CO[C@@]2(O)C=C3C(=O)CC[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C15H20O4/c1-9-4-5-12(16)11-6-15(18)14(17,8-13(9,11)3)10(2)7-19-15/h6,9,17-18H,2,4-5,7-8H2,1,3H3/t9-,13+,14+,15-/m0/s1
InChIKeyYFLXBCBXTNHPLH-MOZUYYIMSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one?
The IUPAC name of (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one (CID 170988413) is (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one.
What is the SMILES notation for (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one?
The canonical SMILES for (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one is C=C1CO[C@@]2(O)C=C3C(=O)CC[C@H](C)[C@@]3(C)C[C@@]12O.
What is the InChIKey of (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one?
The InChIKey is YFLXBCBXTNHPLH-MOZUYYIMSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-5-12(16)11-6-15(18)14(17,8-13(9,11)3)10(2)7-19-15/h6,9,17-18H,2,4-5,7-8H2,1,3H3/t9-,13+,14+,15-/m0/s1.
What are the key properties of (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one?
(3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one has a molecular weight of 264.32 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,5S,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one is sourced from PubChem (CID 170988413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).