(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid

C17H28O3 — CID 18523712

IUPAC(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CC(=O)O)[C@H]3CC[C@@H]2[C@H]31
InChIInChI=1S/C17H28O3/c1-16(2)7-4-8-17(3)11-6-5-10(14(11)16)15(17)12(18)9-13(19)20/h10-12,14-15,18H,4-9H2,1-3H3,(H,19,20)/t10-,11+,12-,14-,15+,17-/m0/s1
InChIKeyRLQFTWPXIKWKJH-ROVOPSCPSA-N
MW280.41 g/mol
LogP3.31
Rot. Bonds3

About (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid

(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid (PubChem CID 18523712) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
PubChem CID18523712
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CC(=O)O)[C@H]3CC[C@@H]2[C@H]31
InChIInChI=1S/C17H28O3/c1-16(2)7-4-8-17(3)11-6-5-10(14(11)16)15(17)12(18)9-13(19)20/h10-12,14-15,18H,4-9H2,1-3H3,(H,19,20)/t10-,11+,12-,14-,15+,17-/m0/s1
InChIKeyRLQFTWPXIKWKJH-ROVOPSCPSA-N
XLogP3.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid (CID 18523712) is (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid is CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)CC(=O)O)[C@H]3CC[C@@H]2[C@H]31.
What is the InChIKey of (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
The InChIKey is RLQFTWPXIKWKJH-ROVOPSCPSA-N. The full InChI is InChI=1S/C17H28O3/c1-16(2)7-4-8-17(3)11-6-5-10(14(11)16)15(17)12(18)9-13(19)20/h10-12,14-15,18H,4-9H2,1-3H3,(H,19,20)/t10-,11+,12-,14-,15+,17-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid?
(3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid has a molecular weight of 280.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoic acid is sourced from PubChem (CID 18523712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).