dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate

C27H42O7 — CID 74336989

IUPACdimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate
SMILESCOC(=O)C(C)(O)C(O)(CC(C)CCC=C(C)CCCC(C)=CCCc1ccoc1)C(=O)OC
InChIInChI=1S/C27H42O7/c1-20(10-7-11-21(2)13-9-15-23-16-17-34-19-23)12-8-14-22(3)18-27(31,25(29)33-6)26(4,30)24(28)32-5/h12-13,16-17,19,22,30-31H,7-11,14-15,18H2,1-6H3
InChIKeyMHRVDVNDBGMQTP-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.91
Rot. Bonds15

About dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate

dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate (PubChem CID 74336989) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate
PubChem CID74336989
Molecular FormulaC27H42O7
Molecular Weight478.63 g/mol
Exact Mass478.29
IUPAC Namedimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate
SMILESCOC(=O)C(C)(O)C(O)(CC(C)CCC=C(C)CCCC(C)=CCCc1ccoc1)C(=O)OC
InChIInChI=1S/C27H42O7/c1-20(10-7-11-21(2)13-9-15-23-16-17-34-19-23)12-8-14-22(3)18-27(31,25(29)33-6)26(4,30)24(28)32-5/h12-13,16-17,19,22,30-31H,7-11,14-15,18H2,1-6H3
InChIKeyMHRVDVNDBGMQTP-UHFFFAOYSA-N
XLogP4.91
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate with MolForge

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Related Compounds

2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 75049731
(6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
CID 11280638
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 44577398
2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 75049715
(3E,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-one
CID 15625486
[(2E,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-2,7,9-trienyl] 2,2-dimethylpropanoate
CID 24988909
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid
CID 25158445
(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 162949938
(5Z)-5-[(2R,5Z,10Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
CID 54726686

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate?
The IUPAC name of dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate (CID 74336989) is dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate.
What is the SMILES notation for dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate?
The canonical SMILES for dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate is COC(=O)C(C)(O)C(O)(CC(C)CCC=C(C)CCCC(C)=CCCc1ccoc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate?
The InChIKey is MHRVDVNDBGMQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O7/c1-20(10-7-11-21(2)13-9-15-23-16-17-34-19-23)12-8-14-22(3)18-27(31,25(29)33-6)26(4,30)24(28)32-5/h12-13,16-17,19,22,30-31H,7-11,14-15,18H2,1-6H3.
What are the key properties of dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate?
dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate has a molecular weight of 478.63 g/mol, XLogP of 4.91, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienyl]-2,3-dihydroxy-3-methylbutanedioate is sourced from PubChem (CID 74336989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).