3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid

C23H32O4 — CID 510089

IUPAC3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid
SMILESCC(C)c1ccc2c(c1)CCC1[C@@](C)(COC(=O)CC(=O)O)CCC[C@@]21C
InChIInChI=1S/C23H32O4/c1-15(2)16-6-8-18-17(12-16)7-9-19-22(3,10-5-11-23(18,19)4)14-27-21(26)13-20(24)25/h6,8,12,15,19H,5,7,9-11,13-14H2,1-4H3,(H,24,25)/t19?,22-,23+/m1/s1
InChIKeyCTEBYFKLDQEMJB-XDQLBQEWSA-N
MW372.51 g/mol
LogP4.84
Rot. Bonds5

About 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid

3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid (PubChem CID 510089) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid
PubChem CID510089
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid
SMILESCC(C)c1ccc2c(c1)CCC1[C@@](C)(COC(=O)CC(=O)O)CCC[C@@]21C
InChIInChI=1S/C23H32O4/c1-15(2)16-6-8-18-17(12-16)7-9-19-22(3,10-5-11-23(18,19)4)14-27-21(26)13-20(24)25/h6,8,12,15,19H,5,7,9-11,13-14H2,1-4H3,(H,24,25)/t19?,22-,23+/m1/s1
InChIKeyCTEBYFKLDQEMJB-XDQLBQEWSA-N
XLogP4.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid (CID 510089) is 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid is CC(C)c1ccc2c(c1)CCC1[C@@](C)(COC(=O)CC(=O)O)CCC[C@@]21C.
What is the InChIKey of 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is CTEBYFKLDQEMJB-XDQLBQEWSA-N. The full InChI is InChI=1S/C23H32O4/c1-15(2)16-6-8-18-17(12-16)7-9-19-22(3,10-5-11-23(18,19)4)14-27-21(26)13-20(24)25/h6,8,12,15,19H,5,7,9-11,13-14H2,1-4H3,(H,24,25)/t19?,22-,23+/m1/s1.
What are the key properties of 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid?
3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 372.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 510089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).