1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene

C22H34 — CID 142839005

IUPAC1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene
SMILESCc1ccc2c(c1)CCC1C2CCC(C)(C(C)C(C)C)C1C
InChIInChI=1S/C22H34/c1-14(2)16(4)22(6)12-11-21-19(17(22)5)10-8-18-13-15(3)7-9-20(18)21/h7,9,13-14,16-17,19,21H,8,10-12H2,1-6H3
InChIKeyCEQHQQRKZBLMNP-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.37
Rot. Bonds2

About 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene

1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene (PubChem CID 142839005) has the molecular formula C22H34 and a molecular weight of 298.51 g/mol. Its IUPAC name is 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene.

Molecular Properties

Compound Name1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene
PubChem CID142839005
Molecular FormulaC22H34
Molecular Weight298.51 g/mol
Exact Mass298.27
IUPAC Name1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene
SMILESCc1ccc2c(c1)CCC1C2CCC(C)(C(C)C(C)C)C1C
InChIInChI=1S/C22H34/c1-14(2)16(4)22(6)12-11-21-19(17(22)5)10-8-18-13-15(3)7-9-20(18)21/h7,9,13-14,16-17,19,21H,8,10-12H2,1-6H3
InChIKeyCEQHQQRKZBLMNP-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,13-dimethyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene;methane
CID 142945041
(8S)-7,7,8-trimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 58697889
N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 91527693
(13S,16S,17R)-17-methoxy-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16-diol
CID 161024241
3,9-dimethyl-6,6a,11,11a-tetrahydro-5H-benzo[a]fluorene;tetrakis(1,4-xylene)
CID 143462508
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
CID 159446750
butanal;ethane;7-(1-hydroxybutyl)-7,8-dimethyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 143077894
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
(8R,9S,13S,14S)-3-(dideuteriomethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166444892
(4bS,7S,8S,8aR)-8-(2-aminoethyl)-7-[(1R)-1-hydroxyethyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-ol
CID 11771128
(E,1S)-1-[(2S)-7-methoxy-1,2-dimethyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol
CID 142945020
(9S)-7-(2-methoxyethyl)-9,16-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaene;molecular hydrogen
CID 142945083

Frequently Asked Questions

What is the IUPAC name of 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene?
The IUPAC name of 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene (CID 142839005) is 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene.
What is the SMILES notation for 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene?
The canonical SMILES for 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene is Cc1ccc2c(c1)CCC1C2CCC(C)(C(C)C(C)C)C1C.
What is the InChIKey of 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene?
The InChIKey is CEQHQQRKZBLMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34/c1-14(2)16(4)22(6)12-11-21-19(17(22)5)10-8-18-13-15(3)7-9-20(18)21/h7,9,13-14,16-17,19,21H,8,10-12H2,1-6H3.
What are the key properties of 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene?
1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene has a molecular weight of 298.51 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-trimethyl-2-(3-methylbutan-2-yl)-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene is sourced from PubChem (CID 142839005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).