(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one

C15H20O4 — CID 25016669

IUPAC(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one
SMILESCC1=C[C@@H]2C3=C(C)COO[C@@]3(O)C[C@@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-19-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12+,15+/m1/s1
InChIKeyIGIQZZAVYBCVDN-ZFVXVEAMSA-N
MW264.32 g/mol
LogP2.14
Rot. Bonds

About (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one

(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one (PubChem CID 25016669) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one.

Molecular Properties

Compound Name(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one
PubChem CID25016669
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one
SMILESCC1=C[C@@H]2C3=C(C)COO[C@@]3(O)C[C@@H](C)[C@@H]2CC1=O
InChIInChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-19-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12+,15+/m1/s1
InChIKeyIGIQZZAVYBCVDN-ZFVXVEAMSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 163106300
(4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 91885218
(4aR,5S,8aS)-5-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione
CID 154790428
(4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 129317124
4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 102194316
(4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione
CID 91747338
2,4-dimethyl-6-sulfanylcyclohept-2-en-1-one
CID 170072121
(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 10514837
6-methyl-1,2,3,3a,4,7a-hexahydroindol-5-one
CID 123657299
(3S,3aS,7R,10Z,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3a,4,5,7,8,11a-hexahydro-3H-cyclodeca[b]furan-2,9-dione
CID 162816865
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
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CID 162851576

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one?
The IUPAC name of (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one (CID 25016669) is (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one.
What is the SMILES notation for (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one?
The canonical SMILES for (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one is CC1=C[C@@H]2C3=C(C)COO[C@@]3(O)C[C@@H](C)[C@@H]2CC1=O.
What is the InChIKey of (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one?
The InChIKey is IGIQZZAVYBCVDN-ZFVXVEAMSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-19-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12+,15+/m1/s1.
What are the key properties of (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one?
(4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one has a molecular weight of 264.32 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one is sourced from PubChem (CID 25016669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).