(1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol

C20H32O3 — CID 62707593

IUPAC(1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol
SMILESCC(C)[C@H]1[C@@H](O)[C@H](O)C2=CC3=C(CO)CCC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H32O3/c1-12(2)16-18(23)17(22)15-10-14-13(11-21)6-5-7-19(14,3)8-9-20(15,16)4/h10,12,16-18,21-23H,5-9,11H2,1-4H3/t16-,17+,18+,19-,20-/m0/s1
InChIKeyMINQDQAGQOTQDE-MDMHHNQBSA-N
MW320.47 g/mol
LogP3.20
Rot. Bonds2

About (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol

(1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol (PubChem CID 62707593) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol
PubChem CID62707593
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol
SMILESCC(C)[C@H]1[C@@H](O)[C@H](O)C2=CC3=C(CO)CCC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H32O3/c1-12(2)16-18(23)17(22)15-10-14-13(11-21)6-5-7-19(14,3)8-9-20(15,16)4/h10,12,16-18,21-23H,5-9,11H2,1-4H3/t16-,17+,18+,19-,20-/m0/s1
InChIKeyMINQDQAGQOTQDE-MDMHHNQBSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol?
The IUPAC name of (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol (CID 62707593) is (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol.
What is the SMILES notation for (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol?
The canonical SMILES for (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol is CC(C)[C@H]1[C@@H](O)[C@H](O)C2=CC3=C(CO)CCC[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol?
The InChIKey is MINQDQAGQOTQDE-MDMHHNQBSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)16-18(23)17(22)15-10-14-13(11-21)6-5-7-19(14,3)8-9-20(15,16)4/h10,12,16-18,21-23H,5-9,11H2,1-4H3/t16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol?
(1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol has a molecular weight of 320.47 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,3aR,5aS)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,2-diol is sourced from PubChem (CID 62707593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).