(1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

C14H20O4 — CID 24754871

IUPAC(1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESCO[C@@]12C/C=C\[C@@H]3CC(=O)O[C@@H]3C[C@@](C)(CC1)O2
InChIInChI=1S/C14H20O4/c1-13-6-7-14(16-2,18-13)5-3-4-10-8-12(15)17-11(10)9-13/h3-4,10-11H,5-9H2,1-2H3/b4-3-/t10-,11-,13-,14-/m1/s1
InChIKeyUCDXKMBECIKTBU-MEFITEJPSA-N
MW252.31 g/mol
LogP2.18
Rot. Bonds1

About (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

(1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (PubChem CID 24754871) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.

Molecular Properties

Compound Name(1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
PubChem CID24754871
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESCO[C@@]12C/C=C\[C@@H]3CC(=O)O[C@@H]3C[C@@](C)(CC1)O2
InChIInChI=1S/C14H20O4/c1-13-6-7-14(16-2,18-13)5-3-4-10-8-12(15)17-11(10)9-13/h3-4,10-11H,5-9H2,1-2H3/b4-3-/t10-,11-,13-,14-/m1/s1
InChIKeyUCDXKMBECIKTBU-MEFITEJPSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3aR,5aR,7aS,10aS,10bS,10cR)-2-methoxy-2,3,3a,7a,8, 10a,10b,10c-octahydro-5aH-1,9-dioxa-dicyclopenta[a,h]naphthalen-10-one
CID 16079662
(1S,3R,7S,8Z,11R)-11-hydroxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
CID 135060161
(3aS,4Z,7S,10S,11aR)-7,10-dihydroxy-10-methyl-3,3a,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 135086113
[(3R,3aR,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
CID 904544
[(3R,3aR,4R,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
CID 904545
[(3R,3aS,4R,9aS,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
CID 904546
[(3R,3aS,4R,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] methyl carbonate
CID 904547
Methyl (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) carbonate
CID 3558048
methyl ((3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) carbonate
CID 11873806
(1R,8E,10R,11R,15R)-7,13,13-trimethyl-12,14,16-trioxatricyclo[8.6.0.011,15]hexadec-8-en-4-one
CID 21771659
[(1S,2Z,4R,8R,9R,11R)-1-methoxy-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 42636476
(1R,6S,7Z,9S,13R,15R)-15-methyl-2,4,12,18-tetraoxatetracyclo[13.2.1.01,6.09,13]octadec-7-en-11-one
CID 42636879

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The IUPAC name of (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (CID 24754871) is (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.
What is the SMILES notation for (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The canonical SMILES for (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is CO[C@@]12C/C=C\[C@@H]3CC(=O)O[C@@H]3C[C@@](C)(CC1)O2.
What is the InChIKey of (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The InChIKey is UCDXKMBECIKTBU-MEFITEJPSA-N. The full InChI is InChI=1S/C14H20O4/c1-13-6-7-14(16-2,18-13)5-3-4-10-8-12(15)17-11(10)9-13/h3-4,10-11H,5-9H2,1-2H3/b4-3-/t10-,11-,13-,14-/m1/s1.
What are the key properties of (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
(1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one has a molecular weight of 252.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,8Z,11S)-11-methoxy-1-methyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is sourced from PubChem (CID 24754871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).