methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate

C21H28O4 — CID 163032988

IUPACmethyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)CCC=C(C)CCC12
InChIInChI=1S/C21H28O4/c1-14-7-5-9-17(21(23)24-4)10-6-8-15(2)13-19-18(12-11-14)16(3)20(22)25-19/h7,10,13,18-19H,3,5-6,8-9,11-12H2,1-2,4H3
InChIKeyAPOQWKMQOYCBGK-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.43
Rot. Bonds1

About methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate

methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate (PubChem CID 163032988) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate.

Molecular Properties

Compound Namemethyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
PubChem CID163032988
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Namemethyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
SMILESC=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)CCC=C(C)CCC12
InChIInChI=1S/C21H28O4/c1-14-7-5-9-17(21(23)24-4)10-6-8-15(2)13-19-18(12-11-14)16(3)20(22)25-19/h7,10,13,18-19H,3,5-6,8-9,11-12H2,1-2,4H3
InChIKeyAPOQWKMQOYCBGK-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate with MolForge

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Related Compounds

methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 25116004
(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
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(3aR,6E,11aS)-N-(2-methoxyethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 24945058
methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163075854
(3aR,6E,11aS)-10-methyl-3-methylidene-6-(piperidine-1-carbonyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 24944968
(3aR,6E,10Z,11aR)-10-methyl-3-methylidene-2-oxo-N-(4-phenoxyphenyl)-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 87619035
[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
CID 46930774
(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
(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
[(3aR,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl-benzylcarbamic acid
CID 68957008

Frequently Asked Questions

What is the IUPAC name of methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
The IUPAC name of methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate (CID 163032988) is methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate.
What is the SMILES notation for methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
The canonical SMILES for methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate is C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)CCC=C(C)CCC12.
What is the InChIKey of methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
The InChIKey is APOQWKMQOYCBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-14-7-5-9-17(21(23)24-4)10-6-8-15(2)13-19-18(12-11-14)16(3)20(22)25-19/h7,10,13,18-19H,3,5-6,8-9,11-12H2,1-2,4H3.
What are the key properties of methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate is sourced from PubChem (CID 163032988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).