(2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C11H18O2 — CID 162414404

IUPAC(2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@@H]1/C=C\CC[C@H](C)OC(=O)CC1
InChIInChI=1S/C11H18O2/c1-9-5-3-4-6-10(2)13-11(12)8-7-9/h3,5,9-10H,4,6-8H2,1-2H3/b5-3-/t9-,10+/m1/s1
InChIKeyWKLMVXPGJCWGDP-OSCQXZJKSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds

About (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 162414404) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID162414404
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESC[C@@H]1/C=C\CC[C@H](C)OC(=O)CC1
InChIInChI=1S/C11H18O2/c1-9-5-3-4-6-10(2)13-11(12)8-7-9/h3,5,9-10H,4,6-8H2,1-2H3/b5-3-/t9-,10+/m1/s1
InChIKeyWKLMVXPGJCWGDP-OSCQXZJKSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one with MolForge

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Launch Full Analysis

Related Compounds

3-Cyclohexene-1-carboxylic acid, ethyl ester
CID 85803
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Isopropyl (e)-7-methyl-4-octenoate
CID 164576917
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
Isopropyl (e)-7-methyl-4-nonenoate
CID 164576926
Siglure
CID 164964
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
1,3-difluoropropan-2-yl (2R,5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoate
CID 44410596
1,3-difluoropropan-2-yl (2S,5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoate
CID 44410658

Frequently Asked Questions

What is the IUPAC name of (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 162414404) is (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one is C[C@@H]1/C=C\CC[C@H](C)OC(=O)CC1.
What is the InChIKey of (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is WKLMVXPGJCWGDP-OSCQXZJKSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-5-3-4-6-10(2)13-11(12)8-7-9/h3,5,9-10H,4,6-8H2,1-2H3/b5-3-/t9-,10+/m1/s1.
What are the key properties of (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,7S)-2,7-dimethyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 162414404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).