1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid

C20H26O2 — CID 19793637

IUPAC1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C=CC1C(C)(C(=O)O)CCCC21C
InChIInChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6-9,12-13,17H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyTZWNCTMYIJPERJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.99
Rot. Bonds2

About 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid

1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid (PubChem CID 19793637) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
PubChem CID19793637
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1ccc2c(c1)C=CC1C(C)(C(=O)O)CCCC21C
InChIInChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6-9,12-13,17H,5,10-11H2,1-4H3,(H,21,22)
InChIKeyTZWNCTMYIJPERJ-UHFFFAOYSA-N
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene
CID 10934481
(1S,4aS,9S,10aS)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 26079770
(1R,4aS,9S,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 13370052
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
methyl (1R,4aS,10aR)-9-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
CID 22296388
acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 170851321
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
CID 24806142
calcium bis(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)
CID 155679271
8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol
CID 142041469
methyl (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448060
methyl (1R,4aS,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14448062
methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737

Frequently Asked Questions

What is the IUPAC name of 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid?
The IUPAC name of 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid (CID 19793637) is 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid is CC(C)c1ccc2c(c1)C=CC1C(C)(C(=O)O)CCCC21C.
What is the InChIKey of 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid?
The InChIKey is TZWNCTMYIJPERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6-9,12-13,17H,5,10-11H2,1-4H3,(H,21,22).
What are the key properties of 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid?
1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 19793637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).