(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one

C14H22O2 — CID 16719355

IUPAC(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one
SMILESCC(C)[C@H]1CC(=O)C2=C(O)CCCC[C@@]21C
InChIInChI=1S/C14H22O2/c1-9(2)10-8-12(16)13-11(15)6-4-5-7-14(10,13)3/h9-10,15H,4-8H2,1-3H3/t10-,14-/m1/s1
InChIKeyUAEMZHOSUGWVGN-QMTHXVAHSA-N
MW222.33 g/mol
LogP3.62
Rot. Bonds1

About (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one

(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one (PubChem CID 16719355) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one.

Molecular Properties

Compound Name(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one
PubChem CID16719355
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one
SMILESCC(C)[C@H]1CC(=O)C2=C(O)CCCC[C@@]21C
InChIInChI=1S/C14H22O2/c1-9(2)10-8-12(16)13-11(15)6-4-5-7-14(10,13)3/h9-10,15H,4-8H2,1-3H3/t10-,14-/m1/s1
InChIKeyUAEMZHOSUGWVGN-QMTHXVAHSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 86736983
(4bS,8aR)-1,4-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
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(1S,4R,13S)-9-hydroxy-13-methyl-3-azatricyclo[6.4.1.04,13]tridec-8-ene-2,7-dione
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(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
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7,10,12,13-tetramethyl-17-propan-2-yl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
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6-propan-2-yl-1,3-diazaspiro[4.5]decane-2,4-dione
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(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 102312002

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one?
The IUPAC name of (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one (CID 16719355) is (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one.
What is the SMILES notation for (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one?
The canonical SMILES for (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one is CC(C)[C@H]1CC(=O)C2=C(O)CCCC[C@@]21C.
What is the InChIKey of (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one?
The InChIKey is UAEMZHOSUGWVGN-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)10-8-12(16)13-11(15)6-4-5-7-14(10,13)3/h9-10,15H,4-8H2,1-3H3/t10-,14-/m1/s1.
What are the key properties of (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one?
(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one is sourced from PubChem (CID 16719355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).