2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde

C26H38O5 — CID 11774764

IUPAC2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
SMILESCOc1ccc(CO[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]2C[C@@H](CC=O)OC3(CCCC3)O2)cc1
InChIInChI=1S/C26H38O5/c1-19(2)25(29-18-21-8-11-22(28-4)12-9-21)20(3)7-10-23-17-24(13-16-27)31-26(30-23)14-5-6-15-26/h7-12,16,19-20,23-25H,5-6,13-15,17-18H2,1-4H3/b10-7+/t20-,23-,24+,25-/m0/s1
InChIKeyCKPCDZTVIIZLRY-WVOHDJDKSA-N
MW430.59 g/mol
LogP5.46
Rot. Bonds10

About 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde

2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde (PubChem CID 11774764) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
PubChem CID11774764
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
SMILESCOc1ccc(CO[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]2C[C@@H](CC=O)OC3(CCCC3)O2)cc1
InChIInChI=1S/C26H38O5/c1-19(2)25(29-18-21-8-11-22(28-4)12-9-21)20(3)7-10-23-17-24(13-16-27)31-26(30-23)14-5-6-15-26/h7-12,16,19-20,23-25H,5-6,13-15,17-18H2,1-4H3/b10-7+/t20-,23-,24+,25-/m0/s1
InChIKeyCKPCDZTVIIZLRY-WVOHDJDKSA-N
XLogP5.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde?
The IUPAC name of 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde (CID 11774764) is 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde.
What is the SMILES notation for 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde?
The canonical SMILES for 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde is COc1ccc(CO[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]2C[C@@H](CC=O)OC3(CCCC3)O2)cc1.
What is the InChIKey of 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde?
The InChIKey is CKPCDZTVIIZLRY-WVOHDJDKSA-N. The full InChI is InChI=1S/C26H38O5/c1-19(2)25(29-18-21-8-11-22(28-4)12-9-21)20(3)7-10-23-17-24(13-16-27)31-26(30-23)14-5-6-15-26/h7-12,16,19-20,23-25H,5-6,13-15,17-18H2,1-4H3/b10-7+/t20-,23-,24+,25-/m0/s1.
What are the key properties of 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde?
2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde has a molecular weight of 430.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde is sourced from PubChem (CID 11774764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).