7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid

C32H54O6 — CID 54308107

IUPAC7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid
SMILESCCCCCCCC(C=C[C@@H]1CCC2(OCC(C)(C)CO2)[C@H]1CCC=CCCC(=O)O)OC1CCCCO1
InChIInChI=1S/C32H54O6/c1-4-5-6-7-10-15-27(38-30-18-13-14-23-35-30)20-19-26-21-22-32(36-24-31(2,3)25-37-32)28(26)16-11-8-9-12-17-29(33)34/h8-9,19-20,26-28,30H,4-7,10-18,21-25H2,1-3H3,(H,33,34)/t26-,27?,28+,30?/m1/s1
InChIKeySIYPVQQESRZULE-VKPSTRSCSA-N
MW534.78 g/mol
LogP7.81
Rot. Bonds16

About 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid

7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid (PubChem CID 54308107) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid
PubChem CID54308107
Molecular FormulaC32H54O6
Molecular Weight534.78 g/mol
Exact Mass534.39
IUPAC Name7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid
SMILESCCCCCCCC(C=C[C@@H]1CCC2(OCC(C)(C)CO2)[C@H]1CCC=CCCC(=O)O)OC1CCCCO1
InChIInChI=1S/C32H54O6/c1-4-5-6-7-10-15-27(38-30-18-13-14-23-35-30)20-19-26-21-22-32(36-24-31(2,3)25-37-32)28(26)16-11-8-9-12-17-29(33)34/h8-9,19-20,26-28,30H,4-7,10-18,21-25H2,1-3H3,(H,33,34)/t26-,27?,28+,30?/m1/s1
InChIKeySIYPVQQESRZULE-VKPSTRSCSA-N
XLogP7.81
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid with MolForge

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Related Compounds

3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal
CID 54545277
(Z)-7-[(1S,5R)-5-[(E,3R)-3-(oxan-2-yloxy)oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458815
2-[(E,4R)-dodec-2-en-4-yl]oxyoxane
CID 102392946
methyl (Z)-7-fluoro-7-[(1R,2S,5R)-2-hydroxy-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoate
CID 70488382
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]-2-oxohept-5-enyl] acetate
CID 15518070
cis-(3S,5R)-1-(7-methoxy-7-oxohept-2-enyl)-5-[3-(oxan-2-yloxy)oct-1-enyl]-2-oxocyclopentane-1,3-dicarboxylic acid
CID 70615466
methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
tributyl-[3-(oxan-2-yloxy)undec-1-enyl]stannane
CID 67865469
methyl (Z)-7-[(1R,4R)-3-[3-(oxan-2-yloxy)oct-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoate
CID 70623069
(E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(oxan-2-yloxy)oct-7-en-1-ol
CID 10664061
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid?
The IUPAC name of 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid (CID 54308107) is 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid.
What is the SMILES notation for 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid?
The canonical SMILES for 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid is CCCCCCCC(C=C[C@@H]1CCC2(OCC(C)(C)CO2)[C@H]1CCC=CCCC(=O)O)OC1CCCCO1.
What is the InChIKey of 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid?
The InChIKey is SIYPVQQESRZULE-VKPSTRSCSA-N. The full InChI is InChI=1S/C32H54O6/c1-4-5-6-7-10-15-27(38-30-18-13-14-23-35-30)20-19-26-21-22-32(36-24-31(2,3)25-37-32)28(26)16-11-8-9-12-17-29(33)34/h8-9,19-20,26-28,30H,4-7,10-18,21-25H2,1-3H3,(H,33,34)/t26-,27?,28+,30?/m1/s1.
What are the key properties of 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid?
7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid has a molecular weight of 534.78 g/mol, XLogP of 7.81, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4S)-8,8-dimethyl-3-[3-(oxan-2-yloxy)dec-1-enyl]-6,10-dioxaspiro[4.5]decan-4-yl]hept-4-enoic acid is sourced from PubChem (CID 54308107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).