3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate

C68H110O8 — CID 162959604

IUPAC3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate
SMILESCCCCC=CCCCCCCCCCC12C(=O)C(OC)=CC(=O)C1CC(C1CCC3(C(CCCOC(=O)CCCCCCCCCCCCCCC)C(=C(C)C=O)CCC3(C)O)C1O)=CC2C=C(C)CCC=C(C)C
InChIInChI=1S/C68H110O8/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-40-63(71)76-46-36-39-59-57(54(6)51-69)41-44-66(7,74)68(59)45-42-58(64(68)72)55-48-56(47-53(5)38-35-37-52(3)4)67(60(49-55)61(70)50-62(75-8)65(67)73)43-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h16,18,37,47-48,50-51,56,58-60,64,72,74H,9-15,17,19-36,38-46,49H2,1-8H3
InChIKeyRFQSRLURKANOJQ-UHFFFAOYSA-N
MW1055.62 g/mol
LogP17.41
Rot. Bonds38

About 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate

3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate (PubChem CID 162959604) has the molecular formula C68H110O8 and a molecular weight of 1055.62 g/mol. Its IUPAC name is 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate.

Molecular Properties

Compound Name3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate
PubChem CID162959604
Molecular FormulaC68H110O8
Molecular Weight1055.62 g/mol
Exact Mass1054.82
IUPAC Name3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate
SMILESCCCCC=CCCCCCCCCCC12C(=O)C(OC)=CC(=O)C1CC(C1CCC3(C(CCCOC(=O)CCCCCCCCCCCCCCC)C(=C(C)C=O)CCC3(C)O)C1O)=CC2C=C(C)CCC=C(C)C
InChIInChI=1S/C68H110O8/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-40-63(71)76-46-36-39-59-57(54(6)51-69)41-44-66(7,74)68(59)45-42-58(64(68)72)55-48-56(47-53(5)38-35-37-52(3)4)67(60(49-55)61(70)50-62(75-8)65(67)73)43-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h16,18,37,47-48,50-51,56,58-60,64,72,74H,9-15,17,19-36,38-46,49H2,1-8H3
InChIKeyRFQSRLURKANOJQ-UHFFFAOYSA-N
XLogP17.41
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.62
LogP ≤ 517.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate with MolForge

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Related Compounds

3-[(1R,2S,3S,6E)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexyl]propyl octadecanoate
CID 102439800
3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl hexadecanoate
CID 163059286
3-[3-hydroxy-2-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate
CID 75069327
3-[3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7-dienyl)cyclohexyl]propyl decanoate
CID 162944799
3-[(1S,2R,3R,6Z)-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
CID 162997086
(2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 154495994
(2E)-2-[(1R,3R,5R,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal
CID 162898090
3-cyclopropylpropyl (Z)-octadec-9-enoate
CID 175440154
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate?
The IUPAC name of 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate (CID 162959604) is 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate.
What is the SMILES notation for 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate?
The canonical SMILES for 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate is CCCCC=CCCCCCCCCCC12C(=O)C(OC)=CC(=O)C1CC(C1CCC3(C(CCCOC(=O)CCCCCCCCCCCCCCC)C(=C(C)C=O)CCC3(C)O)C1O)=CC2C=C(C)CCC=C(C)C.
What is the InChIKey of 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate?
The InChIKey is RFQSRLURKANOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H110O8/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-40-63(71)76-46-36-39-59-57(54(6)51-69)41-44-66(7,74)68(59)45-42-58(64(68)72)55-48-56(47-53(5)38-35-37-52(3)4)67(60(49-55)61(70)50-62(75-8)65(67)73)43-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h16,18,37,47-48,50-51,56,58-60,64,72,74H,9-15,17,19-36,38-46,49H2,1-8H3.
What are the key properties of 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate?
3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate has a molecular weight of 1055.62 g/mol, XLogP of 17.41, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,6-dimethylhepta-1,5-dienyl)-6-methoxy-5,8-dioxo-4a-pentadec-10-enyl-4,8a-dihydro-1H-naphthalen-2-yl]-4,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl hexadecanoate is sourced from PubChem (CID 162959604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).