8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one

C20H30O3 — CID 90864112

IUPAC8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
SMILESCc1cc(C)c2c(c1)CCCCCC(O)CCCC(C)OC2=O
InChIInChI=1S/C20H30O3/c1-14-12-15(2)19-17(13-14)9-5-4-6-10-18(21)11-7-8-16(3)23-20(19)22/h12-13,16,18,21H,4-11H2,1-3H3
InChIKeyJTGUYKDSUSOMMQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.50
Rot. Bonds

About 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one

8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one (PubChem CID 90864112) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one.

Molecular Properties

Compound Name8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
PubChem CID90864112
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one
SMILESCc1cc(C)c2c(c1)CCCCCC(O)CCCC(C)OC2=O
InChIInChI=1S/C20H30O3/c1-14-12-15(2)19-17(13-14)9-5-4-6-10-18(21)11-7-8-16(3)23-20(19)22/h12-13,16,18,21H,4-11H2,1-3H3
InChIKeyJTGUYKDSUSOMMQ-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one with MolForge

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Related Compounds

(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
(4S,8R)-8,16-dihydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 7092811
(4S)-7,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 177405395
(4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 14562696
(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 162912010
(11Z)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-10,16-dione
CID 71100309
[(4R)-4-methyl-16-(4-methylphenyl)sulfonyloxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl] 4-methylbenzenesulfonate
CID 53316995
(4S,6Z,9S,10S)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 58373428
(4R)-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 5275914
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 134918957
trans-(4S,14S)-4-hydroxy-14-methyl-oxacyclotetradecan-2-one
CID 10377093

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
The IUPAC name of 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one (CID 90864112) is 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one.
What is the SMILES notation for 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
The canonical SMILES for 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one is Cc1cc(C)c2c(c1)CCCCCC(O)CCCC(C)OC2=O.
What is the InChIKey of 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
The InChIKey is JTGUYKDSUSOMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-14-12-15(2)19-17(13-14)9-5-4-6-10-18(21)11-7-8-16(3)23-20(19)22/h12-13,16,18,21H,4-11H2,1-3H3.
What are the key properties of 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one?
8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one has a molecular weight of 318.46 g/mol, XLogP of 4.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-4,16,18-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-2-one is sourced from PubChem (CID 90864112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).