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

C20H32O4 — CID 162874020

IUPAC(2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one
SMILESCC(C)=CCCC1=CCC[C@@](C)([C@H](O)CC/C(C)=C\CO)OC1=O
InChIInChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,24-19(17)23)18(22)11-10-16(3)12-14-21/h7,9,12,18,21-22H,5-6,8,10-11,13-14H2,1-4H3/b16-12-/t18-,20+/m1/s1
InChIKeyNSHPGTBWUZPWGW-MVYRMAAXSA-N
MW336.47 g/mol
LogP3.83
Rot. Bonds8

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

(2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one (PubChem CID 162874020) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one.

Molecular Properties

Compound Name(2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one
PubChem CID162874020
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one
SMILESCC(C)=CCCC1=CCC[C@@](C)([C@H](O)CC/C(C)=C\CO)OC1=O
InChIInChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,24-19(17)23)18(22)11-10-16(3)12-14-21/h7,9,12,18,21-22H,5-6,8,10-11,13-14H2,1-4H3/b16-12-/t18-,20+/m1/s1
InChIKeyNSHPGTBWUZPWGW-MVYRMAAXSA-N
XLogP3.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one?
The IUPAC name of (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one (CID 162874020) is (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one.
What is the SMILES notation for (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one?
The canonical SMILES for (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one is CC(C)=CCCC1=CCC[C@@](C)([C@H](O)CC/C(C)=C\CO)OC1=O.
What is the InChIKey of (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one?
The InChIKey is NSHPGTBWUZPWGW-MVYRMAAXSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,24-19(17)23)18(22)11-10-16(3)12-14-21/h7,9,12,18,21-22H,5-6,8,10-11,13-14H2,1-4H3/b16-12-/t18-,20+/m1/s1.
What are the key properties of (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one?
(2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one has a molecular weight of 336.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z,1R)-1,6-dihydroxy-4-methylhex-4-enyl]-2-methyl-6-(4-methylpent-3-enyl)-3,4-dihydrooxepin-7-one is sourced from PubChem (CID 162874020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).