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

C16H26O4 — CID 134974645

IUPAC(2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1OC(=O)C=C[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C16H26O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h6-8,10-11,13,15-17H,9H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1
InChIKeyQYGWZXXZCIQZMO-BUMVSRFOSA-N
MW282.38 g/mol
LogP2.33
Rot. Bonds6

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

(2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one (PubChem CID 134974645) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one
PubChem CID134974645
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one
SMILESCO[C@H]([C@@H](C)/C=C(\C)[C@H]1OC(=O)C=C[C@H]1C)[C@@H](C)CO
InChIInChI=1S/C16H26O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h6-8,10-11,13,15-17H,9H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1
InChIKeyQYGWZXXZCIQZMO-BUMVSRFOSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 44327218

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one (CID 134974645) is (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one is CO[C@H]([C@@H](C)/C=C(\C)[C@H]1OC(=O)C=C[C@H]1C)[C@@H](C)CO.
What is the InChIKey of (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one?
The InChIKey is QYGWZXXZCIQZMO-BUMVSRFOSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-6-7-14(18)20-16(10)12(3)8-11(2)15(19-5)13(4)9-17/h6-8,10-11,13,15-17H,9H2,1-5H3/b12-8+/t10-,11+,13+,15-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one?
(2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one has a molecular weight of 282.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(E,4S,5R,6S)-7-hydroxy-5-methoxy-4,6-dimethylhept-2-en-2-yl]-3-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 134974645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).