propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate

C30H34O6 — CID 170189125

IUPACpropyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCCC)c1ccc(OCc2cccc(C34CCC5(CC3O4)OCCO5)c2)cc1
InChIInChI=1S/C30H34O6/c1-3-6-24(19-28(31)32-15-4-2)23-9-11-26(12-10-23)33-21-22-7-5-8-25(18-22)30-14-13-29(20-27(30)36-30)34-16-17-35-29/h5,7-12,18,24,27H,4,13-17,19-21H2,1-2H3/t24-,27?,30?/m0/s1
InChIKeyPUSVYXCTPLZAIN-LMRVFMMHSA-N
MW490.60 g/mol
LogP5.24
Rot. Bonds9

About propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate

propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate (PubChem CID 170189125) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Namepropyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate
PubChem CID170189125
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Namepropyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCCC)c1ccc(OCc2cccc(C34CCC5(CC3O4)OCCO5)c2)cc1
InChIInChI=1S/C30H34O6/c1-3-6-24(19-28(31)32-15-4-2)23-9-11-26(12-10-23)33-21-22-7-5-8-25(18-22)30-14-13-29(20-27(30)36-30)34-16-17-35-29/h5,7-12,18,24,27H,4,13-17,19-21H2,1-2H3/t24-,27?,30?/m0/s1
InChIKeyPUSVYXCTPLZAIN-LMRVFMMHSA-N
XLogP5.24
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate?
The IUPAC name of propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate (CID 170189125) is propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCCC)c1ccc(OCc2cccc(C34CCC5(CC3O4)OCCO5)c2)cc1.
What is the InChIKey of propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate?
The InChIKey is PUSVYXCTPLZAIN-LMRVFMMHSA-N. The full InChI is InChI=1S/C30H34O6/c1-3-6-24(19-28(31)32-15-4-2)23-9-11-26(12-10-23)33-21-22-7-5-8-25(18-22)30-14-13-29(20-27(30)36-30)34-16-17-35-29/h5,7-12,18,24,27H,4,13-17,19-21H2,1-2H3/t24-,27?,30?/m0/s1.
What are the key properties of propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate?
propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate has a molecular weight of 490.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-3-[4-[(3-spiro[1,3-dioxolane-2,4'-7-oxabicyclo[4.1.0]heptane]-1'-ylphenyl)methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 170189125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).