(3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one

C13H16O4 — CID 139040734

IUPAC(3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one
SMILESCc1cc2c(c(=O)o1)C[C@H]1CCCO[C@@]1(C)O2
InChIInChI=1S/C13H16O4/c1-8-6-11-10(12(14)16-8)7-9-4-3-5-15-13(9,2)17-11/h6,9H,3-5,7H2,1-2H3/t9-,13+/m1/s1
InChIKeyONMKCKTUEGKZMT-RNCFNFMXSA-N
MW236.27 g/mol
LogP2.03
Rot. Bonds

About (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one

(3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one (PubChem CID 139040734) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one.

Molecular Properties

Compound Name(3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one
PubChem CID139040734
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one
SMILESCc1cc2c(c(=O)o1)C[C@H]1CCCO[C@@]1(C)O2
InChIInChI=1S/C13H16O4/c1-8-6-11-10(12(14)16-8)7-9-4-3-5-15-13(9,2)17-11/h6,9H,3-5,7H2,1-2H3/t9-,13+/m1/s1
InChIKeyONMKCKTUEGKZMT-RNCFNFMXSA-N
XLogP2.03
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 54696256
(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
CID 139093733
methyl (2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3,5-trimethyl-7-prop-2-enoxy-4a,5,8,8a-tetrahydro-1,4-benzodioxine-6-carboxylate
CID 164681213
7-Methyl-2-pentan-2-yl-2,3-dihydropyrano[4,3-b]pyran-4,5-dione
CID 139950541
2-Cyclohexyl-7-methyl-2,3-dihydropyrano[4,3-b]pyran-4,5-dione
CID 139950542
3-[1-(Oxan-2-yl)butan-2-yl]pyran-2-one
CID 141810991
[4-(4-Methoxycyclohexanecarbonyl)oxycyclohexa-1,3-dien-1-yl] 4-methoxycyclohexa-1,3-diene-1-carboxylate
CID 163738824
(2S,4R)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 54676729
(2S,4S)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 98550941
(2R,4S)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 98550942
(2R,4R)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 98550943
4-Hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-5-(oxan-2-yloxy)pentyl]-6-methylpyran-2-one
CID 101012998

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one?
The IUPAC name of (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one (CID 139040734) is (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one.
What is the SMILES notation for (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one?
The canonical SMILES for (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one is Cc1cc2c(c(=O)o1)C[C@H]1CCCO[C@@]1(C)O2.
What is the InChIKey of (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one?
The InChIKey is ONMKCKTUEGKZMT-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-6-11-10(12(14)16-8)7-9-4-3-5-15-13(9,2)17-11/h6,9H,3-5,7H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one?
(3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one has a molecular weight of 236.27 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one is sourced from PubChem (CID 139040734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).