(3S,4S,6R)-3,4,6-trimethoxycyclohexene

C9H16O3 — CID 102369853

IUPAC(3S,4S,6R)-3,4,6-trimethoxycyclohexene
SMILESCO[C@H]1C=C[C@H](OC)C[C@@H]1OC
InChIInChI=1S/C9H16O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyMRLDLRMKDOUTTP-CIUDSAMLSA-N
MW172.22 g/mol
LogP0.99
Rot. Bonds3

About (3S,4S,6R)-3,4,6-trimethoxycyclohexene

(3S,4S,6R)-3,4,6-trimethoxycyclohexene (PubChem CID 102369853) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3S,4S,6R)-3,4,6-trimethoxycyclohexene.

Molecular Properties

Compound Name(3S,4S,6R)-3,4,6-trimethoxycyclohexene
PubChem CID102369853
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3S,4S,6R)-3,4,6-trimethoxycyclohexene
SMILESCO[C@H]1C=C[C@H](OC)C[C@@H]1OC
InChIInChI=1S/C9H16O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9-/m0/s1
InChIKeyMRLDLRMKDOUTTP-CIUDSAMLSA-N
XLogP0.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S,6R)-3,4,6-trimethoxycyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-3,4,6-trimethoxycyclohexene?
The IUPAC name of (3S,4S,6R)-3,4,6-trimethoxycyclohexene (CID 102369853) is (3S,4S,6R)-3,4,6-trimethoxycyclohexene.
What is the SMILES notation for (3S,4S,6R)-3,4,6-trimethoxycyclohexene?
The canonical SMILES for (3S,4S,6R)-3,4,6-trimethoxycyclohexene is CO[C@H]1C=C[C@H](OC)C[C@@H]1OC.
What is the InChIKey of (3S,4S,6R)-3,4,6-trimethoxycyclohexene?
The InChIKey is MRLDLRMKDOUTTP-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H16O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9-/m0/s1.
What are the key properties of (3S,4S,6R)-3,4,6-trimethoxycyclohexene?
(3S,4S,6R)-3,4,6-trimethoxycyclohexene has a molecular weight of 172.22 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-3,4,6-trimethoxycyclohexene is sourced from PubChem (CID 102369853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).