(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one

C15H20O3 — CID 163100018

IUPAC(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@H](C)[C@H]3O[C@H]3[C@H]12
InChIInChI=1S/C15H20O3/c1-8-5-4-6-9(2)13-14(18-13)12-10(3)15(16)17-11(12)7-8/h5,9,11-14H,3-4,6-7H2,1-2H3/b8-5+/t9-,11+,12-,13-,14+/m1/s1
InChIKeyZFKBZJCFIZZHSW-KPTCMWQMSA-N
MW248.32 g/mol
LogP2.62
Rot. Bonds

About (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one

(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one (PubChem CID 163100018) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one.

Molecular Properties

Compound Name(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
PubChem CID163100018
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@H](C)[C@H]3O[C@H]3[C@H]12
InChIInChI=1S/C15H20O3/c1-8-5-4-6-9(2)13-14(18-13)12-10(3)15(16)17-11(12)7-8/h5,9,11-14H,3-4,6-7H2,1-2H3/b8-5+/t9-,11+,12-,13-,14+/m1/s1
InChIKeyZFKBZJCFIZZHSW-KPTCMWQMSA-N
XLogP2.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123281182
(1S,2R,5S,7E,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 89393564
5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578
(3aR,4S,5E,9R,11aR)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 14191257
(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
CID 101311664
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
The IUPAC name of (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one (CID 163100018) is (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one.
What is the SMILES notation for (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
The canonical SMILES for (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one is C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@H](C)[C@H]3O[C@H]3[C@H]12.
What is the InChIKey of (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
The InChIKey is ZFKBZJCFIZZHSW-KPTCMWQMSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-5-4-6-9(2)13-14(18-13)12-10(3)15(16)17-11(12)7-8/h5,9,11-14H,3-4,6-7H2,1-2H3/b8-5+/t9-,11+,12-,13-,14+/m1/s1.
What are the key properties of (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one?
(1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one has a molecular weight of 248.32 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8E,11S)-5,9-dimethyl-14-methylidene-3,12-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one is sourced from PubChem (CID 163100018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).