(3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one

C19H24O2 — CID 134904769

IUPAC(3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C#CCC/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C19H24O2/c1-14-8-5-4-6-11-18-17(16(3)19(20)21-18)13-12-15(2)10-7-9-14/h8,10,17-18H,3-5,7,9,12-13H2,1-2H3/b14-8+,15-10+/t17-,18-/m1/s1
InChIKeyPHQIETQBEGZVTA-RAMOTNMSSA-N
MW284.40 g/mol
LogP4.33
Rot. Bonds

About (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one

(3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 134904769) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID134904769
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C#CCC/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C19H24O2/c1-14-8-5-4-6-11-18-17(16(3)19(20)21-18)13-12-15(2)10-7-9-14/h8,10,17-18H,3-5,7,9,12-13H2,1-2H3/b14-8+,15-10+/t17-,18-/m1/s1
InChIKeyPHQIETQBEGZVTA-RAMOTNMSSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one with MolForge

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Related Compounds

(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
(1R,2S,4S,7E,11S)-4,8-dimethyl-12-methylidene-14-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 130312235
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
CID 15602592
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate
CID 167538122
(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
(3aS,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996083
(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123281182
(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 124546651
(1S,4R,6R,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 102275968

Frequently Asked Questions

What is the IUPAC name of (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (CID 134904769) is (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@@H]2C#CCC/C=C(\C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is PHQIETQBEGZVTA-RAMOTNMSSA-N. The full InChI is InChI=1S/C19H24O2/c1-14-8-5-4-6-11-18-17(16(3)19(20)21-18)13-12-15(2)10-7-9-14/h8,10,17-18H,3-5,7,9,12-13H2,1-2H3/b14-8+,15-10+/t17-,18-/m1/s1.
What are the key properties of (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
(3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 284.40 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6E,10E,15aS)-6,10-dimethyl-3-methylidene-14,15-didehydro-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 134904769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).