(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one

C20H32O3 — CID 155553236

IUPAC(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
SMILESC/C1=C\CC[C@](C)(O)[C@@H]2C[C@@H](CC/C(C)=C/CC1)[C@H](C)C(=O)O2
InChIInChI=1S/C20H32O3/c1-14-7-5-8-15(2)10-11-17-13-18(23-19(21)16(17)3)20(4,22)12-6-9-14/h8-9,16-18,22H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t16-,17+,18-,20-/m0/s1
InChIKeyAAZGRQTWBUHIFO-DPLXIKOVSA-N
MW320.47 g/mol
LogP4.55
Rot. Bonds

About (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one

(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one (PubChem CID 155553236) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one.

Molecular Properties

Compound Name(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
PubChem CID155553236
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
SMILESC/C1=C\CC[C@](C)(O)[C@@H]2C[C@@H](CC/C(C)=C/CC1)[C@H](C)C(=O)O2
InChIInChI=1S/C20H32O3/c1-14-7-5-8-15(2)10-11-17-13-18(23-19(21)16(17)3)20(4,22)12-6-9-14/h8-9,16-18,22H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t16-,17+,18-,20-/m0/s1
InChIKeyAAZGRQTWBUHIFO-DPLXIKOVSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
The IUPAC name of (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one (CID 155553236) is (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one.
What is the SMILES notation for (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
The canonical SMILES for (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one is C/C1=C\CC[C@](C)(O)[C@@H]2C[C@@H](CC/C(C)=C/CC1)[C@H](C)C(=O)O2.
What is the InChIKey of (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
The InChIKey is AAZGRQTWBUHIFO-DPLXIKOVSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-7-5-8-15(2)10-11-17-13-18(23-19(21)16(17)3)20(4,22)12-6-9-14/h8-9,16-18,22H,5-7,10-13H2,1-4H3/b14-9+,15-8+/t16-,17+,18-,20-/m0/s1.
What are the key properties of (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one?
(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one has a molecular weight of 320.47 g/mol, XLogP of 4.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one is sourced from PubChem (CID 155553236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).