(8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one

C14H22O2 — CID 146684316

IUPAC(8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
SMILESC[C@H]1CCC(=O)C(CO)=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C14H22O2/c1-9-4-5-13(16)12(8-15)11-7-14(2,3)6-10(9)11/h9-10,15H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyHNMSYVIJWBXPCX-UWVGGRQHSA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds1

About (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one

(8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one (PubChem CID 146684316) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one.

Molecular Properties

Compound Name(8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
PubChem CID146684316
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
SMILESC[C@H]1CCC(=O)C(CO)=C2CC(C)(C)C[C@H]21
InChIInChI=1S/C14H22O2/c1-9-4-5-13(16)12(8-15)11-7-14(2,3)6-10(9)11/h9-10,15H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyHNMSYVIJWBXPCX-UWVGGRQHSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one with MolForge

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Related Compounds

15-Hydroxysolavetivone
CID 25200393
Oxysolavetivone
CID 74427721
(3aS,6aR,7aS)-4-(hydroxymethyl)-3,3,7a-trimethyl-1,2,3a,6,6a,7-hexahydrocyclopenta[a]pentalen-5-one
CID 24862283
Asperaculane B
CID 139585775
(1R,3aS,8aR)-6-(hydroxymethyl)-8a-methyl-1-propan-2-yl-1,2,3,3a,7,8-hexahydroazulen-4-one
CID 60154792
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
Hirsutenol A
CID 636776
2beta,13-Dihydroxyaromadendr-1(10)-en-9-one
CID 637225
(1aR,5R,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10537674
(1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10776068
(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10776069
(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10848307

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
The IUPAC name of (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one (CID 146684316) is (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one.
What is the SMILES notation for (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
The canonical SMILES for (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one is C[C@H]1CCC(=O)C(CO)=C2CC(C)(C)C[C@H]21.
What is the InChIKey of (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
The InChIKey is HNMSYVIJWBXPCX-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-4-5-13(16)12(8-15)11-7-14(2,3)6-10(9)11/h9-10,15H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one?
(8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one is sourced from PubChem (CID 146684316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).