(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one

C15H24O2 — CID 102441804

IUPAC(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C/C(C)C)O1
InChIInChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-8,11-12,14H,1,9-10H2,2-5H3/b8-7+/t12-,14+,15+/m1/s1
InChIKeyNMSXSGMHOUHHGP-LMOLBGRBSA-N
MW236.35 g/mol
LogP3.53
Rot. Bonds5

About (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one

(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one (PubChem CID 102441804) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
PubChem CID102441804
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
SMILESC=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C/C(C)C)O1
InChIInChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-8,11-12,14H,1,9-10H2,2-5H3/b8-7+/t12-,14+,15+/m1/s1
InChIKeyNMSXSGMHOUHHGP-LMOLBGRBSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

MKN-003a
CID 11075054
Norodovanone
CID 45112410
Davanone
CID 519782
2-Hydroxyisodavanone D
CID 12132773
Hydroxydavanone
CID 5477854
Artemone
CID 182020
trans-Hydroxydavanone
CID 102441806
Davanone D
CID 88556
(2S)-2-(6-methyl-7-oxooctyl)-2H-furan-5-one
CID 10799173
Ipomeamaronolide
CID 101593496
(2S,4Z)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-5-hydroxy-6-methylhepta-4,6-dien-3-one
CID 12132772
4-Hepten-3-one, 2-[(2S,5R)-5-ethenyltetrahydro-5-methyl-2-furanyl]-6-hydroxy-6-methyl-, (2R,4E)-
CID 71744967

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one?
The IUPAC name of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one (CID 102441804) is (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one.
What is the SMILES notation for (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one?
The canonical SMILES for (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one is C=C[C@@]1(C)CC[C@@H]([C@H](C)C(=O)/C=C/C(C)C)O1.
What is the InChIKey of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one?
The InChIKey is NMSXSGMHOUHHGP-LMOLBGRBSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-8,11-12,14H,1,9-10H2,2-5H3/b8-7+/t12-,14+,15+/m1/s1.
What are the key properties of (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one?
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one has a molecular weight of 236.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one is sourced from PubChem (CID 102441804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).