(3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol

C16H22O4 — CID 132543218

IUPAC(3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol
SMILESC=C1CO[C@@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,11,13,17-18H,1,8-9H2,2-4H3/t11-,13-,14+,15+,16-/m0/s1
InChIKeyDJBCVNOYQWMAPV-GZFHQYITSA-N
MW278.35 g/mol
LogP1.55
Rot. Bonds1

About (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol

(3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol (PubChem CID 132543218) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol.

Molecular Properties

Compound Name(3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol
PubChem CID132543218
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol
SMILESC=C1CO[C@@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]12O
InChIInChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,11,13,17-18H,1,8-9H2,2-4H3/t11-,13-,14+,15+,16-/m0/s1
InChIKeyDJBCVNOYQWMAPV-GZFHQYITSA-N
XLogP1.55
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol?
The IUPAC name of (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol (CID 132543218) is (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol.
What is the SMILES notation for (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol?
The canonical SMILES for (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol is C=C1CO[C@@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]12O.
What is the InChIKey of (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol?
The InChIKey is DJBCVNOYQWMAPV-GZFHQYITSA-N. The full InChI is InChI=1S/C16H22O4/c1-10-8-20-16(19-4)7-12-5-6-13(17)11(2)14(12,3)9-15(10,16)18/h5-7,11,13,17-18H,1,8-9H2,2-4H3/t11-,13-,14+,15+,16-/m0/s1.
What are the key properties of (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol?
(3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol has a molecular weight of 278.35 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,5R,6S,9aS)-9a-methoxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-3a,6-diol is sourced from PubChem (CID 132543218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).