(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

C15H18O4 — CID 102189203

IUPAC(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
SMILESC/C=C/[C@H]1CO[C@]2(C)Oc3cc(C)oc(=O)c3C[C@H]12
InChIInChI=1S/C15H18O4/c1-4-5-10-8-17-15(3)12(10)7-11-13(19-15)6-9(2)18-14(11)16/h4-6,10,12H,7-8H2,1-3H3/b5-4+/t10-,12+,15+/m0/s1
InChIKeyPTWFCYRSHMFZKL-IRPNPOMFSA-N
MW262.31 g/mol
LogP2.44
Rot. Bonds1

About (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

(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 (PubChem CID 102189203) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102189203
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(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
SMILESC/C=C/[C@H]1CO[C@]2(C)Oc3cc(C)oc(=O)c3C[C@H]12
InChIInChI=1S/C15H18O4/c1-4-5-10-8-17-15(3)12(10)7-11-13(19-15)6-9(2)18-14(11)16/h4-6,10,12H,7-8H2,1-3H3/b5-4+/t10-,12+,15+/m0/s1
InChIKeyPTWFCYRSHMFZKL-IRPNPOMFSA-N
XLogP2.44
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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Astropyrone
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Sclerotiorin C
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Pestalopyrone C
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(1S,10S)-1,5-dimethyl-2,6,15-trioxatricyclo[8.5.0.03,8]pentadeca-3(8),4-dien-7-one
CID 139093733
(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
CID 139093734
Pestalopyrone A
CID 156582700
methyl (1S,4R,7S,11S)-1,4,11-trimethyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate
CID 164082760
methyl (1R,4R,8S,12S)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
CID 11558007
methyl (1R,4R,7S,8S,12S)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
CID 11608838
methyl (1S,4S,7R,8R,12R)-1-methoxy-7-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-9-carboxylate
CID 101384766
(3R,7R)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
CID 101905767

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/[C@H]1CO[C@]2(C)Oc3cc(C)oc(=O)c3C[C@H]12.
What is the InChIKey of (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?
The InChIKey is PTWFCYRSHMFZKL-IRPNPOMFSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-5-10-8-17-15(3)12(10)7-11-13(19-15)6-9(2)18-14(11)16/h4-6,10,12H,7-8H2,1-3H3/b5-4+/t10-,12+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 262.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102189203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).