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

C20H32O3 — CID 11067175

IUPAC(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol
SMILESCC(C)[C@H]1C[C@H](O)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H32O3/c1-12(2)14-10-18(23)16-9-15-13(11-21)17(22)5-6-19(15,3)7-8-20(14,16)4/h9,12,14,17-18,21-23H,5-8,10-11H2,1-4H3/t14-,17+,18+,19+,20-/m1/s1
InChIKeyYGZWEPMOFIQTSI-GIOXJEDJSA-N
MW320.47 g/mol
LogP3.20
Rot. Bonds2

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

(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol (PubChem CID 11067175) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol.

Molecular Properties

Compound Name(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol
PubChem CID11067175
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol
SMILESCC(C)[C@H]1C[C@H](O)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C20H32O3/c1-12(2)14-10-18(23)16-9-15-13(11-21)17(22)5-6-19(15,3)7-8-20(14,16)4/h9,12,14,17-18,21-23H,5-8,10-11H2,1-4H3/t14-,17+,18+,19+,20-/m1/s1
InChIKeyYGZWEPMOFIQTSI-GIOXJEDJSA-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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol?
The IUPAC name of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol (CID 11067175) is (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol.
What is the SMILES notation for (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol?
The canonical SMILES for (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol is CC(C)[C@H]1C[C@H](O)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol?
The InChIKey is YGZWEPMOFIQTSI-GIOXJEDJSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)14-10-18(23)16-9-15-13(11-21)17(22)5-6-19(15,3)7-8-20(14,16)4/h9,12,14,17-18,21-23H,5-8,10-11H2,1-4H3/t14-,17+,18+,19+,20-/m1/s1.
What are the key properties of (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol?
(1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-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 (1S,3R,3aR,5aR,8S)-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[g]azulene-1,8-diol is sourced from PubChem (CID 11067175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).