(1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C17H21ClO2 — CID 121485249

IUPAC(1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3ccc(Cl)cc3CCC12
InChIInChI=1S/C17H21ClO2/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20)/t14?,16-,17+/m1/s1
InChIKeyNQOLYJWJVCWJQL-XMKPYSNPSA-N
MW292.81 g/mol
LogP4.43
Rot. Bonds1

About (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 121485249) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID121485249
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Name(1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@]2(C)c3ccc(Cl)cc3CCC12
InChIInChI=1S/C17H21ClO2/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20)/t14?,16-,17+/m1/s1
InChIKeyNQOLYJWJVCWJQL-XMKPYSNPSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 121485249) is (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C[C@]1(C(=O)O)CCC[C@]2(C)c3ccc(Cl)cc3CCC12.
What is the InChIKey of (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is NQOLYJWJVCWJQL-XMKPYSNPSA-N. The full InChI is InChI=1S/C17H21ClO2/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14H,3-4,7-9H2,1-2H3,(H,19,20)/t14?,16-,17+/m1/s1.
What are the key properties of (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 292.81 g/mol, XLogP of 4.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 121485249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).