10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

C21H30O3 — CID 162821266

IUPAC10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1C(C)C)C(=O)C(O)C1C(C)(C)CCCC21C
InChIInChI=1S/C21H30O3/c1-12(2)13-10-14-15(11-16(13)24-6)21(5)9-7-8-20(3,4)19(21)18(23)17(14)22/h10-12,18-19,23H,7-9H2,1-6H3
InChIKeyBTFARGIVARHEON-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.46
Rot. Bonds2

About 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (PubChem CID 162821266) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID162821266
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
SMILESCOc1cc2c(cc1C(C)C)C(=O)C(O)C1C(C)(C)CCCC21C
InChIInChI=1S/C21H30O3/c1-12(2)13-10-14-15(11-16(13)24-6)21(5)9-7-8-20(3,4)19(21)18(23)17(14)22/h10-12,18-19,23H,7-9H2,1-6H3
InChIKeyBTFARGIVARHEON-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one with MolForge

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Related Compounds

(4aS,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 11771477
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
[(3R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-3-yl] acetate
CID 162892806
[(1R,4aS,10R,10aR)-6,10-diacetyloxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
CID 102052780
(10R)-6,10-dihydroxy-1,4a-dimethyl-7-propan-2-yl-1,2,3,4,10,10a-hexahydrophenanthren-9-one
CID 145196031
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one
CID 134298428
methyl (1R,4aS,10R,10aS)-10-bromo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 92522923
3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol
CID 74376445
(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 14827273
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
(4aR,9R,9aR)-6-chloro-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-fluoren-9-ol
CID 54759355

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The IUPAC name of 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one (CID 162821266) is 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one.
What is the SMILES notation for 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The canonical SMILES for 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is COc1cc2c(cc1C(C)C)C(=O)C(O)C1C(C)(C)CCCC21C.
What is the InChIKey of 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
The InChIKey is BTFARGIVARHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-12(2)13-10-14-15(11-16(13)24-6)21(5)9-7-8-20(3,4)19(21)18(23)17(14)22/h10-12,18-19,23H,7-9H2,1-6H3.
What are the key properties of 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one?
10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one has a molecular weight of 330.47 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one is sourced from PubChem (CID 162821266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).