acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

C31H46O5 — CID 143696872

IUPACacetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILESC#C.CC[C@H](C)C1CC[C@](C)([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@H]1[C@H]1[C@@H](C)C1(C)C
InChIInChI=1S/C29H44O5.C2H2/c1-9-16(4)18-10-11-29(8,24(18)23-17(5)28(23,6)7)21(12-15(2)3)22-26(33)19(13-30)25(32)20(14-31)27(22)34;1-2/h13-18,21,23-24,32-34H,9-12H2,1-8H3;1-2H/t16-,17+,18?,21+,23+,24+,29+;/m0./s1
InChIKeyRUZUQSCWRLKOLB-DZHPTPTISA-N
MW498.70 g/mol
LogP7.18
Rot. Bonds9

About acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde (PubChem CID 143696872) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Nameacetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
PubChem CID143696872
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Nameacetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
SMILESC#C.CC[C@H](C)C1CC[C@](C)([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@H]1[C@H]1[C@@H](C)C1(C)C
InChIInChI=1S/C29H44O5.C2H2/c1-9-16(4)18-10-11-29(8,24(18)23-17(5)28(23,6)7)21(12-15(2)3)22-26(33)19(13-30)25(32)20(14-31)27(22)34;1-2/h13-18,21,23-24,32-34H,9-12H2,1-8H3;1-2H/t16-,17+,18?,21+,23+,24+,29+;/m0./s1
InChIKeyRUZUQSCWRLKOLB-DZHPTPTISA-N
XLogP7.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The IUPAC name of acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde (CID 143696872) is acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde.
What is the SMILES notation for acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The canonical SMILES for acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde is C#C.CC[C@H](C)C1CC[C@](C)([C@H](CC(C)C)c2c(O)c(C=O)c(O)c(C=O)c2O)[C@H]1[C@H]1[C@@H](C)C1(C)C.
What is the InChIKey of acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
The InChIKey is RUZUQSCWRLKOLB-DZHPTPTISA-N. The full InChI is InChI=1S/C29H44O5.C2H2/c1-9-16(4)18-10-11-29(8,24(18)23-17(5)28(23,6)7)21(12-15(2)3)22-26(33)19(13-30)25(32)20(14-31)27(22)34;1-2/h13-18,21,23-24,32-34H,9-12H2,1-8H3;1-2H/t16-,17+,18?,21+,23+,24+,29+;/m0./s1.
What are the key properties of acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde?
acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde has a molecular weight of 498.70 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[(1S)-1-[(1S,2R)-3-[(2S)-butan-2-yl]-1-methyl-2-[(1R,3R)-2,2,3-trimethylcyclopropyl]cyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 143696872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).