(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one

C20H32O5 — CID 163193631

IUPAC(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one
SMILESC/C(=C/CCC1=CCC[C@](C)([C@H](O)CC/C(C)=C\CO)OC1=O)CO
InChIInChI=1S/C20H32O5/c1-15(11-13-21)9-10-18(23)20(3)12-5-8-17(19(24)25-20)7-4-6-16(2)14-22/h6,8,11,18,21-23H,4-5,7,9-10,12-14H2,1-3H3/b15-11-,16-6-/t18-,20-/m1/s1
InChIKeySUTOKLTWMNXOJT-QFOKAEPBSA-N
MW352.47 g/mol
LogP2.81
Rot. Bonds9

About (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one

(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one (PubChem CID 163193631) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one.

Molecular Properties

Compound Name(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one
PubChem CID163193631
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one
SMILESC/C(=C/CCC1=CCC[C@](C)([C@H](O)CC/C(C)=C\CO)OC1=O)CO
InChIInChI=1S/C20H32O5/c1-15(11-13-21)9-10-18(23)20(3)12-5-8-17(19(24)25-20)7-4-6-16(2)14-22/h6,8,11,18,21-23H,4-5,7,9-10,12-14H2,1-3H3/b15-11-,16-6-/t18-,20-/m1/s1
InChIKeySUTOKLTWMNXOJT-QFOKAEPBSA-N
XLogP2.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one?
The IUPAC name of (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one (CID 163193631) is (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one.
What is the SMILES notation for (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one?
The canonical SMILES for (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one is C/C(=C/CCC1=CCC[C@](C)([C@H](O)CC/C(C)=C\CO)OC1=O)CO.
What is the InChIKey of (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one?
The InChIKey is SUTOKLTWMNXOJT-QFOKAEPBSA-N. The full InChI is InChI=1S/C20H32O5/c1-15(11-13-21)9-10-18(23)20(3)12-5-8-17(19(24)25-20)7-4-6-16(2)14-22/h6,8,11,18,21-23H,4-5,7,9-10,12-14H2,1-3H3/b15-11-,16-6-/t18-,20-/m1/s1.
What are the key properties of (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one?
(2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one has a molecular weight of 352.47 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-6-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2-methyl-3,4-dihydrooxepin-7-one is sourced from PubChem (CID 163193631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).