(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one

C19H34O4 — CID 162811668

IUPAC(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
SMILESC[C@H]1CCCCCCCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C19H34O4/c1-16-12-10-8-6-4-2-3-5-7-9-11-13-17(20)18(21)14-15-19(22)23-16/h14-18,20-21H,2-13H2,1H3/b15-14+/t16-,17-,18+/m0/s1
InChIKeyKCGTVVRNFOGCSR-YXQRUGASSA-N
MW326.48 g/mol
LogP3.89
Rot. Bonds

About (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one

(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one (PubChem CID 162811668) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one.

Molecular Properties

Compound Name(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
PubChem CID162811668
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one
SMILESC[C@H]1CCCCCCCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C19H34O4/c1-16-12-10-8-6-4-2-3-5-7-9-11-13-17(20)18(21)14-15-19(22)23-16/h14-18,20-21H,2-13H2,1H3/b15-14+/t16-,17-,18+/m0/s1
InChIKeyKCGTVVRNFOGCSR-YXQRUGASSA-N
XLogP3.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3Z,5R,6S,7R,18S)-5,6,7-trihydroxy-18-methyl-1-oxacyclooctadec-3-en-2-one
CID 102067217
(3Z,5S,8R,11Z,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 24871236
(3E,14R)-14-methyl-1-oxacyclotetradec-3-en-2-one
CID 11127961
(12S)-12-methyl-1-oxacyclododec-3-en-2-one
CID 154368626
4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 142437250
(3E,5R,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 42644295
(3E,5S,6R,9E,11R,14R)-5,11-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 10469094
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428
(1R,2R,3Z,7S,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 18390293
(1S,2S,3Z,7R,11Z,13R,15R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 24868510

Frequently Asked Questions

What is the IUPAC name of (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one?
The IUPAC name of (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one (CID 162811668) is (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one.
What is the SMILES notation for (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one?
The canonical SMILES for (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one is C[C@H]1CCCCCCCCCCCC[C@H](O)[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one?
The InChIKey is KCGTVVRNFOGCSR-YXQRUGASSA-N. The full InChI is InChI=1S/C19H34O4/c1-16-12-10-8-6-4-2-3-5-7-9-11-13-17(20)18(21)14-15-19(22)23-16/h14-18,20-21H,2-13H2,1H3/b15-14+/t16-,17-,18+/m0/s1.
What are the key properties of (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one?
(3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one has a molecular weight of 326.48 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6S,19S)-5,6-dihydroxy-19-methyl-1-oxacyclononadec-3-en-2-one is sourced from PubChem (CID 162811668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).