2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid

C19H28O3 — CID 101072592

IUPAC2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)CC[C@@]2(C)C3=CCCC(=O)[C@@]3(C)CC[C@@H]2C1
InChIInChI=1S/C19H28O3/c1-17(12-16(21)22)9-10-18(2)13(11-17)7-8-19(3)14(18)5-4-6-15(19)20/h5,13H,4,6-12H2,1-3H3,(H,21,22)/t13-,17-,18-,19+/m1/s1
InChIKeyPQXRZNVHEWRKLJ-XEKGUZQTSA-N
MW304.43 g/mol
LogP4.36
Rot. Bonds2

About 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid

2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid (PubChem CID 101072592) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid
PubChem CID101072592
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid
SMILESC[C@@]1(CC(=O)O)CC[C@@]2(C)C3=CCCC(=O)[C@@]3(C)CC[C@@H]2C1
InChIInChI=1S/C19H28O3/c1-17(12-16(21)22)9-10-18(2)13(11-17)7-8-19(3)14(18)5-4-6-15(19)20/h5,13H,4,6-12H2,1-3H3,(H,21,22)/t13-,17-,18-,19+/m1/s1
InChIKeyPQXRZNVHEWRKLJ-XEKGUZQTSA-N
XLogP4.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid (CID 101072592) is 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid is C[C@@]1(CC(=O)O)CC[C@@]2(C)C3=CCCC(=O)[C@@]3(C)CC[C@@H]2C1.
What is the InChIKey of 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid?
The InChIKey is PQXRZNVHEWRKLJ-XEKGUZQTSA-N. The full InChI is InChI=1S/C19H28O3/c1-17(12-16(21)22)9-10-18(2)13(11-17)7-8-19(3)14(18)5-4-6-15(19)20/h5,13H,4,6-12H2,1-3H3,(H,21,22)/t13-,17-,18-,19+/m1/s1.
What are the key properties of 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid?
2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid has a molecular weight of 304.43 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,8aS,10aR)-2,4a,8a-trimethyl-8-oxo-1,3,4,6,7,9,10,10a-octahydrophenanthren-2-yl]acetic acid is sourced from PubChem (CID 101072592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).