(13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one

C16H24O4 — CID 91005340

IUPAC(13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one
SMILESCC1=CC(=O)OC2C[C@@H](CCCC=CCC1)O[C@@H](O)C2
InChIInChI=1S/C16H24O4/c1-12-7-5-3-2-4-6-8-13-10-14(11-16(18)19-13)20-15(17)9-12/h2-3,9,13-14,16,18H,4-8,10-11H2,1H3/t13-,14?,16-/m1/s1
InChIKeyCYHDRAOACRKFNX-XRZAVGITSA-N
MW280.36 g/mol
LogP2.86
Rot. Bonds

About (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one

(13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one (PubChem CID 91005340) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one.

Molecular Properties

Compound Name(13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one
PubChem CID91005340
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one
SMILESCC1=CC(=O)OC2C[C@@H](CCCC=CCC1)O[C@@H](O)C2
InChIInChI=1S/C16H24O4/c1-12-7-5-3-2-4-6-8-13-10-14(11-16(18)19-13)20-15(17)9-12/h2-3,9,13-14,16,18H,4-8,10-11H2,1H3/t13-,14?,16-/m1/s1
InChIKeyCYHDRAOACRKFNX-XRZAVGITSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one with MolForge

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Related Compounds

(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-hydroxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
CID 59644091
4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 68696965
(4R)-4-[(1R,15R)-15-hydroxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-1,3-thiazolidin-2-one
CID 91277437
(4R)-4-[(1R,4Z,8Z,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
CID 58712854
(4R)-4-[(1R,13R,15R)-15-hydroxy-5,10,10-trimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
CID 67438399
(4R)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazolidin-2-one
CID 6436219
(4R)-4-[(1R,4Z,8E,10Z,15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one;(4R)-4-[(1R,4Z,8E,10E,15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 158698855
(4S)-4-[(1R,4Z,8Z,10S,13R,15R)-15-hydroxy-5,10-dimethyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-1,3-thiazinan-2-one
CID 59644038
(3Z,6Z,12S,14R)-14-(hydroxymethyl)-12-methoxy-4,7-dimethyl-1-oxacyclotetradeca-3,6,10-trien-2-one
CID 139585071
(4R)-4-[(1R,4E,8Z,10E,12S,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
CID 166640061
(4R)-3-ethyl-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
CID 52946861
8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
CID 72731979

Frequently Asked Questions

What is the IUPAC name of (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one?
The IUPAC name of (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one (CID 91005340) is (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one.
What is the SMILES notation for (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one?
The canonical SMILES for (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one is CC1=CC(=O)OC2C[C@@H](CCCC=CCC1)O[C@@H](O)C2.
What is the InChIKey of (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one?
The InChIKey is CYHDRAOACRKFNX-XRZAVGITSA-N. The full InChI is InChI=1S/C16H24O4/c1-12-7-5-3-2-4-6-8-13-10-14(11-16(18)19-13)20-15(17)9-12/h2-3,9,13-14,16,18H,4-8,10-11H2,1H3/t13-,14?,16-/m1/s1.
What are the key properties of (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one?
(13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one has a molecular weight of 280.36 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,15R)-15-hydroxy-5-methyl-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-3-one is sourced from PubChem (CID 91005340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).