(2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one

C17H28O5 — CID 139583457

IUPAC(2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
SMILESCCC(C)CC(C)/C=C\[C@@H]1O[C@H]2[C@H](C(=O)O[C@H]2C)[C@H](O)[C@H]1O
InChIInChI=1S/C17H28O5/c1-5-9(2)8-10(3)6-7-12-14(18)15(19)13-16(22-12)11(4)21-17(13)20/h6-7,9-16,18-19H,5,8H2,1-4H3/b7-6-/t9?,10?,11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyAUUCDSHFBVTBJU-QOBQZLOASA-N
MW312.41 g/mol
LogP1.67
Rot. Bonds5

About (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one

(2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one (PubChem CID 139583457) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
PubChem CID139583457
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
SMILESCCC(C)CC(C)/C=C\[C@@H]1O[C@H]2[C@H](C(=O)O[C@H]2C)[C@H](O)[C@H]1O
InChIInChI=1S/C17H28O5/c1-5-9(2)8-10(3)6-7-12-14(18)15(19)13-16(22-12)11(4)21-17(13)20/h6-7,9-16,18-19H,5,8H2,1-4H3/b7-6-/t9?,10?,11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyAUUCDSHFBVTBJU-QOBQZLOASA-N
XLogP1.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
The IUPAC name of (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one (CID 139583457) is (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one is CCC(C)CC(C)/C=C\[C@@H]1O[C@H]2[C@H](C(=O)O[C@H]2C)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
The InChIKey is AUUCDSHFBVTBJU-QOBQZLOASA-N. The full InChI is InChI=1S/C17H28O5/c1-5-9(2)8-10(3)6-7-12-14(18)15(19)13-16(22-12)11(4)21-17(13)20/h6-7,9-16,18-19H,5,8H2,1-4H3/b7-6-/t9?,10?,11-,12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
(2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one has a molecular weight of 312.41 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 139583457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).