(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one

C20H32O2 — CID 162910671

IUPAC(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
SMILESCC1=CCC2=C(C)CC[C@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,12,14,17,19-20,22H,6,8-11H2,1-5H3/t14-,17+,19+,20+/m0/s1
InChIKeyHXCYOOITWWXZRA-XFHUWUJUSA-N
MW304.47 g/mol
LogP4.68
Rot. Bonds5

About (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one

(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one (PubChem CID 162910671) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one.

Molecular Properties

Compound Name(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
PubChem CID162910671
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
SMILESCC1=CCC2=C(C)CC[C@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,12,14,17,19-20,22H,6,8-11H2,1-5H3/t14-,17+,19+,20+/m0/s1
InChIKeyHXCYOOITWWXZRA-XFHUWUJUSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one with MolForge

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Launch Full Analysis

Related Compounds

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3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide
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Cyperusol B1
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(6R)-6-[(3aR,4R,5S)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one
CID 10614485
6-(7-Hydroxy-6-methylheptan-2-yl)-3-methylcyclohex-2-en-1-one
CID 10988344
(3S,3aR,7S,8aR)-3,3a,4,7,8,8a-Hexahydro-6-(2-hydroxyethyl)-3,7-dimethyl-2H-cyclohepta(b)furan-2-one
CID 16070592
(6R)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one
CID 21578724
(E)-8-[(1R,5S)-5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methyloct-5-en-2-one
CID 23426350
(6R,8S,8aS)-6-hydroxy-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 101643015
(6S)-6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylheptan-3-one
CID 102024345

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one?
The IUPAC name of (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one (CID 162910671) is (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one.
What is the SMILES notation for (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one?
The canonical SMILES for (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one is CC1=CCC2=C(C)CC[C@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@H]12.
What is the InChIKey of (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one?
The InChIKey is HXCYOOITWWXZRA-XFHUWUJUSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,12,14,17,19-20,22H,6,8-11H2,1-5H3/t14-,17+,19+,20+/m0/s1.
What are the key properties of (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one?
(6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one has a molecular weight of 304.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3aR,4R,5R)-4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl]-2-methylheptan-3-one is sourced from PubChem (CID 162910671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).