(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one

C13H22O5 — CID 155559820

IUPAC(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one
SMILESCCCC[C@H](O)/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O
InChIInChI=1S/C13H22O5/c1-3-4-5-9(14)6-7-10-13(16)11(17-2)8-12(15)18-10/h6-7,9-11,13-14,16H,3-5,8H2,1-2H3/b7-6-/t9-,10-,11+,13+/m0/s1
InChIKeyKXEFVNKKOIKTBX-VHUUAQPOSA-N
MW258.31 g/mol
LogP0.79
Rot. Bonds6

About (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one

(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one (PubChem CID 155559820) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one.

Molecular Properties

Compound Name(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one
PubChem CID155559820
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one
SMILESCCCC[C@H](O)/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O
InChIInChI=1S/C13H22O5/c1-3-4-5-9(14)6-7-10-13(16)11(17-2)8-12(15)18-10/h6-7,9-11,13-14,16H,3-5,8H2,1-2H3/b7-6-/t9-,10-,11+,13+/m0/s1
InChIKeyKXEFVNKKOIKTBX-VHUUAQPOSA-N
XLogP0.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one?
The IUPAC name of (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one (CID 155559820) is (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one.
What is the SMILES notation for (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one?
The canonical SMILES for (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one is CCCC[C@H](O)/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O.
What is the InChIKey of (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one?
The InChIKey is KXEFVNKKOIKTBX-VHUUAQPOSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-4-5-9(14)6-7-10-13(16)11(17-2)8-12(15)18-10/h6-7,9-11,13-14,16H,3-5,8H2,1-2H3/b7-6-/t9-,10-,11+,13+/m0/s1.
What are the key properties of (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one?
(4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one has a molecular weight of 258.31 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-5-hydroxy-6-[(Z,3S)-3-hydroxyhept-1-enyl]-4-methoxyoxan-2-one is sourced from PubChem (CID 155559820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).