(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one

C14H18O4 — CID 139093733

IUPAC(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
SMILESCc1cc2c(c(=O)o1)C[C@@H]1CCCCO[C@@]1(C)O2
InChIInChI=1S/C14H18O4/c1-9-7-12-11(13(15)17-9)8-10-5-3-4-6-16-14(10,2)18-12/h7,10H,3-6,8H2,1-2H3/t10-,14-/m0/s1
InChIKeyAUXAHSMCIFPDQV-HZMBPMFUSA-N
MW250.29 g/mol
LogP2.42
Rot. Bonds

About (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one

(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one (PubChem CID 139093733) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
PubChem CID139093733
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
SMILESCc1cc2c(c(=O)o1)C[C@@H]1CCCCO[C@@]1(C)O2
InChIInChI=1S/C14H18O4/c1-9-7-12-11(13(15)17-9)8-10-5-3-4-6-16-14(10,2)18-12/h7,10H,3-6,8H2,1-2H3/t10-,14-/m0/s1
InChIKeyAUXAHSMCIFPDQV-HZMBPMFUSA-N
XLogP2.42
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one with MolForge

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Launch Full Analysis

Related Compounds

Penicipyrone
CID 44474405
(3R,6R,7R)-3,12-dimethyl-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
CID 102189203
(3S,8R)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one
CID 139040734
7-Methyl-2-pentan-2-yl-2,3-dihydropyrano[4,3-b]pyran-4,5-dione
CID 139950541
ethane;methyl 5-ethoxy-5-methoxy-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate
CID 143399776
Ethyl 1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydroisochromene-4-carboxylate
CID 317700
Methyl 2'-methoxy-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-1'-carboxylate
CID 101843195
(3R,8S)-3,13-dimethyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one
CID 101905768
(3R,8S)-13-methyl-2,4,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one
CID 101905769
(3R,7R)-3,12-dimethyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
CID 101905770
(1R,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
CID 101905771
(1R,10S)-5-methyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
CID 101905773

Frequently Asked Questions

What is the IUPAC name of (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one?
The IUPAC name of (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one (CID 139093733) is (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one is Cc1cc2c(c(=O)o1)C[C@@H]1CCCCO[C@@]1(C)O2.
What is the InChIKey of (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one?
The InChIKey is AUXAHSMCIFPDQV-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H18O4/c1-9-7-12-11(13(15)17-9)8-10-5-3-4-6-16-14(10,2)18-12/h7,10H,3-6,8H2,1-2H3/t10-,14-/m0/s1.
What are the key properties of (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one?
(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one has a molecular weight of 250.29 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one is sourced from PubChem (CID 139093733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).