(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

C31H48O5 — CID 162981459

IUPAC(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
SMILESCC1=C(/C=C/C(C)=C/[C@H]2C[C@@]3([C@H](O)O2)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]3(C)O)C(C)(C)[C@@H](C)CC1
InChIInChI=1S/C31H48O5/c1-20(10-13-26-21(2)11-12-23(4)29(26,5)6)17-24-18-31(28(34)36-24)27(9-8-16-32)25(22(3)19-33)14-15-30(31,7)35/h10,13,17,19,23-24,27-28,32,34-35H,8-9,11-12,14-16,18H2,1-7H3/b13-10+,20-17+,25-22-/t23-,24-,27+,28+,30-,31-/m0/s1
InChIKeyVKLHLMJHQATABJ-KRVAJWFPSA-N
MW500.72 g/mol
LogP5.80
Rot. Bonds7

About (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

(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 (PubChem CID 162981459) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162981459
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name(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
SMILESCC1=C(/C=C/C(C)=C/[C@H]2C[C@@]3([C@H](O)O2)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]3(C)O)C(C)(C)[C@@H](C)CC1
InChIInChI=1S/C31H48O5/c1-20(10-13-26-21(2)11-12-23(4)29(26,5)6)17-24-18-31(28(34)36-24)27(9-8-16-32)25(22(3)19-33)14-15-30(31,7)35/h10,13,17,19,23-24,27-28,32,34-35H,8-9,11-12,14-16,18H2,1-7H3/b13-10+,20-17+,25-22-/t23-,24-,27+,28+,30-,31-/m0/s1
InChIKeyVKLHLMJHQATABJ-KRVAJWFPSA-N
XLogP5.80
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(/C=C/C(C)=C/[C@H]2C[C@@]3([C@H](O)O2)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]3(C)O)C(C)(C)[C@@H](C)CC1.
What is the InChIKey of (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?
The InChIKey is VKLHLMJHQATABJ-KRVAJWFPSA-N. The full InChI is InChI=1S/C31H48O5/c1-20(10-13-26-21(2)11-12-23(4)29(26,5)6)17-24-18-31(28(34)36-24)27(9-8-16-32)25(22(3)19-33)14-15-30(31,7)35/h10,13,17,19,23-24,27-28,32,34-35H,8-9,11-12,14-16,18H2,1-7H3/b13-10+,20-17+,25-22-/t23-,24-,27+,28+,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.72 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162981459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).