(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol

C11H20O3 — CID 58537572

IUPAC(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol
SMILESC=CCO[C@H]1OC(C)[C@@H](O)C(C)[C@H]1C
InChIInChI=1S/C11H20O3/c1-5-6-13-11-8(3)7(2)10(12)9(4)14-11/h5,7-12H,1,6H2,2-4H3/t7?,8-,9?,10+,11+/m1/s1
InChIKeyNLJDEMQEMHFBSB-DNPHIBJLSA-N
MW200.28 g/mol
LogP1.57
Rot. Bonds3

About (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol

(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol (PubChem CID 58537572) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol.

Molecular Properties

Compound Name(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol
PubChem CID58537572
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol
SMILESC=CCO[C@H]1OC(C)[C@@H](O)C(C)[C@H]1C
InChIInChI=1S/C11H20O3/c1-5-6-13-11-8(3)7(2)10(12)9(4)14-11/h5,7-12H,1,6H2,2-4H3/t7?,8-,9?,10+,11+/m1/s1
InChIKeyNLJDEMQEMHFBSB-DNPHIBJLSA-N
XLogP1.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol 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,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol?
The IUPAC name of (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol (CID 58537572) is (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol.
What is the SMILES notation for (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol?
The canonical SMILES for (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol is C=CCO[C@H]1OC(C)[C@@H](O)C(C)[C@H]1C.
What is the InChIKey of (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol?
The InChIKey is NLJDEMQEMHFBSB-DNPHIBJLSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-13-11-8(3)7(2)10(12)9(4)14-11/h5,7-12H,1,6H2,2-4H3/t7?,8-,9?,10+,11+/m1/s1.
What are the key properties of (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol?
(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol has a molecular weight of 200.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-ol is sourced from PubChem (CID 58537572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).