8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one

C20H22O2 — CID 626328

IUPAC8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
SMILESCOc1ccc2c3c(ccc2c1)C1CCCC(=O)C1(C)CC3
InChIInChI=1S/C20H22O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h6-9,12,18H,3-5,10-11H2,1-2H3
InChIKeyWALWDOCUZFNZRX-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.64
Rot. Bonds1

About 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one

8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one (PubChem CID 626328) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one.

Molecular Properties

Compound Name8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
PubChem CID626328
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one
SMILESCOc1ccc2c3c(ccc2c1)C1CCCC(=O)C1(C)CC3
InChIInChI=1S/C20H22O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h6-9,12,18H,3-5,10-11H2,1-2H3
InChIKeyWALWDOCUZFNZRX-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(13R,14R,17S)-3-methoxy-13,17-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene
CID 95564593
(13R,14S)-13-ethyl-3-methoxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 22295889
[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
(13R,14S)-3-methoxy-13-methyl-11-methylidene-12,14,15,16-tetrahydrocyclopenta[a]phenanthren-17-one
CID 15427863
[(1Z)-2,2,2-trifluoro-1-[(13S,14S)-3-methoxy-13-methyl-17-oxo-11,12,14,15-tetrahydrocyclopenta[a]phenanthren-16-ylidene]ethyl] acetate
CID 71586796
(13R,14R)-3-methoxy-11,12,13,14,15,17-hexahydrocyclopenta[a]phenanthren-16-one
CID 57376665
(13S)-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthren-17-ol
CID 22295689
(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid
CID 101287778
(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 70389001
[(13S)-6-hydroxy-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 68857622
(6-methoxy-1,2-dihydrocyclobuta[a]naphthalen-2-yl)methanamine
CID 14924019
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one?
The IUPAC name of 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one (CID 626328) is 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one.
What is the SMILES notation for 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one?
The canonical SMILES for 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one is COc1ccc2c3c(ccc2c1)C1CCCC(=O)C1(C)CC3.
What is the InChIKey of 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one?
The InChIKey is WALWDOCUZFNZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h6-9,12,18H,3-5,10-11H2,1-2H3.
What are the key properties of 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one?
8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one has a molecular weight of 294.39 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-12a-methyl-2,3,4,4a,11,12-hexahydrochrysen-1-one is sourced from PubChem (CID 626328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).