(3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one

C18H30O4 — CID 162882501

IUPAC(3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)C(O)[C@@H](C)C(O)CC1OC(=O)C=C[C@H]1CC
InChIInChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/b7-5+/t12-,13-,14+,15?,16?,18?/m0/s1
InChIKeyDGTXWIIFBBXJAA-GIWLXFNVSA-N
MW310.43 g/mol
LogP2.84
Rot. Bonds8

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

(3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (PubChem CID 162882501) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
PubChem CID162882501
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one
SMILESC/C=C/C[C@H](C)C(O)[C@@H](C)C(O)CC1OC(=O)C=C[C@H]1CC
InChIInChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/b7-5+/t12-,13-,14+,15?,16?,18?/m0/s1
InChIKeyDGTXWIIFBBXJAA-GIWLXFNVSA-N
XLogP2.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-methyl-2,3-dihydropyran-6-one
CID 163838952
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
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
(E,4R,5R)-3-ethyl-5-methylnon-7-en-4-ol
CID 89149802
(3E,6R,7S,8R,9S,11E)-8-methoxy-7,9-dimethyltrideca-3,11-dien-6-ol
CID 46854954
(E)-2-methylhept-5-en-3-ol
CID 12592438
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
(2R)-2-[(6S,7S)-7-hydroxy-6-methyloctyl]-2H-furan-5-one
CID 100582847
(E,2R,3R)-1-amino-3-methylhept-5-en-2-ol
CID 163757336
(E,5S,6R)-6-methyldec-8-en-5-ol
CID 88893107
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The IUPAC name of (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one (CID 162882501) is (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is C/C=C/C[C@H](C)C(O)[C@@H](C)C(O)CC1OC(=O)C=C[C@H]1CC.
What is the InChIKey of (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
The InChIKey is DGTXWIIFBBXJAA-GIWLXFNVSA-N. The full InChI is InChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/b7-5+/t12-,13-,14+,15?,16?,18?/m0/s1.
What are the key properties of (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one?
(3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one has a molecular weight of 310.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(E,3S,5S)-2,4-dihydroxy-3,5-dimethylnon-7-enyl]-3-ethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 162882501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).