(2Z)-2-[(1R,3R,5S,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

C30H46O5 — CID 101153903

IUPAC(2Z)-2-[(1R,3R,5S,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
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/[C@H]1C[C@]2([C@H](O)O1)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O
InChIInChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24-/t25-,27+,28+,29-,30+/m0/s1
InChIKeyUYSHRHKOHCLBCE-NRDUCBBMSA-N
MW486.69 g/mol
LogP5.72
Rot. Bonds10

About (2Z)-2-[(1R,3R,5S,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

(2Z)-2-[(1R,3R,5S,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 (PubChem CID 101153903) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (2Z)-2-[(1R,3R,5S,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.

Molecular Properties

Compound Name(2Z)-2-[(1R,3R,5S,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
PubChem CID101153903
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(2Z)-2-[(1R,3R,5S,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
SMILESCC(C)=CCC/C(C)=C/C=C/C(C)=C/[C@H]1C[C@]2([C@H](O)O1)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O
InChIInChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24-/t25-,27+,28+,29-,30+/m0/s1
InChIKeyUYSHRHKOHCLBCE-NRDUCBBMSA-N
XLogP5.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[(1R,3R,5S,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 with MolForge

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Related Compounds

(2Z)-2-[(3S,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 10814798
(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
(2Z)-2-[(1R,3R,5R,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E)-2-methyl-4-[(5S)-2,5,6,6-tetramethylcyclohexen-1-yl]buta-1,3-dienyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal
CID 162981459
(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
(2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162975193
2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]hex-3-enyl]cyclohexylidene]propanal
CID 162910304
(2Z)-2-[(3S,4R,5R,6S,10R)-4,10-dihydroxy-3-[(6R,7E,9E)-6-hydroxy-15-methyl-11-methylidenehexadeca-7,9,14-trien-7-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162849801
(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3Z,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
CID 5318473
2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
CID 75069326
(2E)-2-[(2R,3R,4R)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7Z,10R)-10-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
CID 98543667
2-[3-[1-(2,3-dihydroxypropoxy)-10,14-dimethyl-6-methylidenepentadeca-2,4,9-trien-2-yl]-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal
CID 162915352
[(3E,7E)-1-[(1S,2S,5Z,6R)-2-hydroxy-6-(3-hydroxypropyl)-1,2-dimethyl-5-(1-oxopropan-2-ylidene)cyclohexyl]-4,8,12-trimethyltrideca-3,7,11-trien-5-yl] acetate
CID 102237718

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1R,3R,5S,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?
The IUPAC name of (2Z)-2-[(1R,3R,5S,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 101153903) is (2Z)-2-[(1R,3R,5S,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.
What is the SMILES notation for (2Z)-2-[(1R,3R,5S,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?
The canonical SMILES for (2Z)-2-[(1R,3R,5S,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 is CC(C)=CCC/C(C)=C/C=C/C(C)=C/[C@H]1C[C@]2([C@H](O)O1)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O.
What is the InChIKey of (2Z)-2-[(1R,3R,5S,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?
The InChIKey is UYSHRHKOHCLBCE-NRDUCBBMSA-N. The full InChI is InChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24-/t25-,27+,28+,29-,30+/m0/s1.
What are the key properties of (2Z)-2-[(1R,3R,5S,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?
(2Z)-2-[(1R,3R,5S,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 has a molecular weight of 486.69 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1R,3R,5S,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 is sourced from PubChem (CID 101153903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).