(3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one

C18H30O4 — CID 163838952

IUPAC(3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)CC1OC(=O)C=C[C@H]1C
InChIInChI=1S/C18H30O4/c1-6-7-8-13(3)18(21-5)14(4)15(19)11-16-12(2)9-10-17(20)22-16/h6-7,9-10,12-16,18-19H,8,11H2,1-5H3/b7-6+/t12-,13+,14+,15-,16?,18-/m1/s1
InChIKeyOKFHJTNSORSABA-TYCLEVDWSA-N
MW310.43 g/mol
LogP3.11
Rot. Bonds8

About (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one

(3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one (PubChem CID 163838952) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one
PubChem CID163838952
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)CC1OC(=O)C=C[C@H]1C
InChIInChI=1S/C18H30O4/c1-6-7-8-13(3)18(21-5)14(4)15(19)11-16-12(2)9-10-17(20)22-16/h6-7,9-10,12-16,18-19H,8,11H2,1-5H3/b7-6+/t12-,13+,14+,15-,16?,18-/m1/s1
InChIKeyOKFHJTNSORSABA-TYCLEVDWSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2,3-dihydropyran-6-one
CID 10640777
(3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
CID 162882501
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
4-O-[(E,2R,3S,4R,5S)-1-[(2R,3R)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-4-methoxy-3,5-dimethylnon-7-en-2-yl] 1-O-methyl (E)-but-2-enedioate
CID 10717791
(3E,6R,7S,8R,9S,11E)-8-methoxy-7,9-dimethyltrideca-3,11-dien-6-ol
CID 46854954
(E,3R,4R,6R,7S,8R,9S)-8-methoxy-3-[(4-methoxyphenyl)methoxymethyl]-7,9-dimethyltridec-11-ene-4,6-diol
CID 11281645
(2R,3S)-2,3-dimethyl-2,3-dihydropyran-6-one
CID 14056133
sodium [(2S,5S,6S,7S,8Z,10Z,12E)-7-hydroxy-6-methyl-2-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]tetradeca-8,10,12-trien-5-yl] hydrogen phosphate
CID 23708617
(E)-2-methylhept-5-en-3-ol
CID 12592438
[2-(1,4-dihydroxy-3-oxopentyl)-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 19793633
[(Z,3R,4S,5S,8S)-3-hydroxy-1-iodo-4-methyl-8-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]non-1-en-5-yl] dihydrogen phosphate
CID 10323206
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one (CID 163838952) is (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)CC1OC(=O)C=C[C@H]1C.
What is the InChIKey of (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is OKFHJTNSORSABA-TYCLEVDWSA-N. The full InChI is InChI=1S/C18H30O4/c1-6-7-8-13(3)18(21-5)14(4)15(19)11-16-12(2)9-10-17(20)22-16/h6-7,9-10,12-16,18-19H,8,11H2,1-5H3/b7-6+/t12-,13+,14+,15-,16?,18-/m1/s1.
What are the key properties of (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one?
(3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 310.43 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 163838952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).