(3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one

C15H24O3 — CID 11736870

IUPAC(3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one
SMILESC=CC[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1
InChIInChI=1S/C15H24O3/c1-5-7-13-8-6-9-14(18-13)10-15(17-4)11(2)12(3)16/h5-6,8,11,13-15H,1,7,9-10H2,2-4H3/t11-,13+,14-,15-/m0/s1
InChIKeyNDHCQYDALJYGQT-ATGSNQNLSA-N
MW252.35 g/mol
LogP2.91
Rot. Bonds7

About (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one

(3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one (PubChem CID 11736870) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one
PubChem CID11736870
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one
SMILESC=CC[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1
InChIInChI=1S/C15H24O3/c1-5-7-13-8-6-9-14(18-13)10-15(17-4)11(2)12(3)16/h5-6,8,11,13-15H,1,7,9-10H2,2-4H3/t11-,13+,14-,15-/m0/s1
InChIKeyNDHCQYDALJYGQT-ATGSNQNLSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one 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 (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one?
The IUPAC name of (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one (CID 11736870) is (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one.
What is the SMILES notation for (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one?
The canonical SMILES for (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one is C=CC[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1.
What is the InChIKey of (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one?
The InChIKey is NDHCQYDALJYGQT-ATGSNQNLSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-7-13-8-6-9-14(18-13)10-15(17-4)11(2)12(3)16/h5-6,8,11,13-15H,1,7,9-10H2,2-4H3/t11-,13+,14-,15-/m0/s1.
What are the key properties of (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one?
(3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methoxy-3-methyl-5-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]pentan-2-one is sourced from PubChem (CID 11736870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).