(3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol

C20H34O2 — CID 162663431

IUPAC(3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol
SMILESCC1=CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@](C)(CC[C@@]3(O)C(C)C)C[C@H]12
InChIInChI=1S/C20H34O2/c1-13(2)20(22)11-10-18(4)12-15-14(3)6-7-17(21)19(15,5)9-8-16(18)20/h6,13,15-17,21-22H,7-12H2,1-5H3/t15-,16-,17+,18-,19+,20-/m1/s1
InChIKeyVREBFPVOIRCFAO-BOQPXBONSA-N
MW306.49 g/mol
LogP4.31
Rot. Bonds1

About (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol

(3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol (PubChem CID 162663431) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol.

Molecular Properties

Compound Name(3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol
PubChem CID162663431
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol
SMILESCC1=CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@](C)(CC[C@@]3(O)C(C)C)C[C@H]12
InChIInChI=1S/C20H34O2/c1-13(2)20(22)11-10-18(4)12-15-14(3)6-7-17(21)19(15,5)9-8-16(18)20/h6,13,15-17,21-22H,7-12H2,1-5H3/t15-,16-,17+,18-,19+,20-/m1/s1
InChIKeyVREBFPVOIRCFAO-BOQPXBONSA-N
XLogP4.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol?
The IUPAC name of (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol (CID 162663431) is (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol.
What is the SMILES notation for (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol?
The canonical SMILES for (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol is CC1=CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@](C)(CC[C@@]3(O)C(C)C)C[C@H]12.
What is the InChIKey of (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol?
The InChIKey is VREBFPVOIRCFAO-BOQPXBONSA-N. The full InChI is InChI=1S/C20H34O2/c1-13(2)20(22)11-10-18(4)12-15-14(3)6-7-17(21)19(15,5)9-8-16(18)20/h6,13,15-17,21-22H,7-12H2,1-5H3/t15-,16-,17+,18-,19+,20-/m1/s1.
What are the key properties of (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol?
(3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol has a molecular weight of 306.49 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-propan-2-yl-2,3a,4,5,6,7,9a,10-octahydro-1H-benzo[f]azulene-3,6-diol is sourced from PubChem (CID 162663431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).