(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid

C12H20O4 — CID 637013

IUPAC(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid
SMILESCC1=C([C@@H](O)CC(=O)O)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyFSOYBCXXCQPHMB-IUCAKERBSA-N
MW228.29 g/mol
LogP1.32
Rot. Bonds3

About (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid

(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid (PubChem CID 637013) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid
PubChem CID637013
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid
SMILESCC1=C([C@@H](O)CC(=O)O)C(C)(C)C[C@@H](O)C1
InChIInChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyFSOYBCXXCQPHMB-IUCAKERBSA-N
XLogP1.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid (CID 637013) is (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid is CC1=C([C@@H](O)CC(=O)O)C(C)(C)C[C@@H](O)C1.
What is the InChIKey of (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid?
The InChIKey is FSOYBCXXCQPHMB-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid?
(3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid is sourced from PubChem (CID 637013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).