(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid

C20H28O2 — CID 162424073

IUPAC(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@H](C)C(C(=O)O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-13,16-17H,6-7,9-10H2,1-4H3,(H,21,22)/t13-,16?,17-,20-/m0/s1
InChIKeyULKYSZBQVPEKOM-SDYXPERGSA-N
MW300.44 g/mol
LogP4.76
Rot. Bonds2

About (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid

(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid (PubChem CID 162424073) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
PubChem CID162424073
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@H](C)C(C(=O)O)CC[C@]21C
InChIInChI=1S/C20H28O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-13,16-17H,6-7,9-10H2,1-4H3,(H,21,22)/t13-,16?,17-,20-/m0/s1
InChIKeyULKYSZBQVPEKOM-SDYXPERGSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The IUPAC name of (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid (CID 162424073) is (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The canonical SMILES for (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@@H](C)C(C(=O)O)CC[C@]21C.
What is the InChIKey of (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
The InChIKey is ULKYSZBQVPEKOM-SDYXPERGSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-13,16-17H,6-7,9-10H2,1-4H3,(H,21,22)/t13-,16?,17-,20-/m0/s1.
What are the key properties of (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid?
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid has a molecular weight of 300.44 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 162424073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).