10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one

C20H30O4 — CID 162964661

IUPAC10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
SMILESCC(CO)C1=CC2(OO)CCC3C(C)(C)CCCC3(C)C2=CC1=O
InChIInChI=1S/C20H30O4/c1-13(12-21)14-11-20(24-23)9-6-16-18(2,3)7-5-8-19(16,4)17(20)10-15(14)22/h10-11,13,16,21,23H,5-9,12H2,1-4H3
InChIKeyZMWOJBQXCGBPPW-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.91
Rot. Bonds3

About 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one

10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one (PubChem CID 162964661) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
PubChem CID162964661
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
SMILESCC(CO)C1=CC2(OO)CCC3C(C)(C)CCCC3(C)C2=CC1=O
InChIInChI=1S/C20H30O4/c1-13(12-21)14-11-20(24-23)9-6-16-18(2,3)7-5-8-19(16,4)17(20)10-15(14)22/h10-11,13,16,21,23H,5-9,12H2,1-4H3
InChIKeyZMWOJBQXCGBPPW-UHFFFAOYSA-N
XLogP3.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
(4aS,5S,8R)-8-hydroxy-3-(1-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 102479523
(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130134
(1R,2S,8R,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130133
1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 85350149
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one
CID 85040206
5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one
CID 101453505
[(3aS,5aR,9aR)-3-acetyl-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydrocyclopenta[a]naphthalen-1-yl] acetate
CID 11110333
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
2-[[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 11232215

Frequently Asked Questions

What is the IUPAC name of 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
The IUPAC name of 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one (CID 162964661) is 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one.
What is the SMILES notation for 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
The canonical SMILES for 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one is CC(CO)C1=CC2(OO)CCC3C(C)(C)CCCC3(C)C2=CC1=O.
What is the InChIKey of 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
The InChIKey is ZMWOJBQXCGBPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(12-21)14-11-20(24-23)9-6-16-18(2,3)7-5-8-19(16,4)17(20)10-15(14)22/h10-11,13,16,21,23H,5-9,12H2,1-4H3.
What are the key properties of 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one?
10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one has a molecular weight of 334.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one is sourced from PubChem (CID 162964661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).