3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid

C25H35NO6 — CID 155988198

IUPAC3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid
SMILESCOc1ccc2c(c1)O[C@](C)(CCC(=O)O)[C@H]1CC3(CO[C@H]21)CN(C(=O)CC(C)(C)C)C3
InChIInChI=1S/C25H35NO6/c1-23(2,3)12-20(27)26-13-25(14-26)11-18-22(31-15-25)17-7-6-16(30-5)10-19(17)32-24(18,4)9-8-21(28)29/h6-7,10,18,22H,8-9,11-15H2,1-5H3,(H,28,29)/t18-,22+,24+/m0/s1
InChIKeyQPUKNOPRSOZCSL-KUWBRRTOSA-N
MW445.56 g/mol
LogP4.05
Rot. Bonds5

About 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid

3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid (PubChem CID 155988198) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid
PubChem CID155988198
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid
SMILESCOc1ccc2c(c1)O[C@](C)(CCC(=O)O)[C@H]1CC3(CO[C@H]21)CN(C(=O)CC(C)(C)C)C3
InChIInChI=1S/C25H35NO6/c1-23(2,3)12-20(27)26-13-25(14-26)11-18-22(31-15-25)17-7-6-16(30-5)10-19(17)32-24(18,4)9-8-21(28)29/h6-7,10,18,22H,8-9,11-15H2,1-5H3,(H,28,29)/t18-,22+,24+/m0/s1
InChIKeyQPUKNOPRSOZCSL-KUWBRRTOSA-N
XLogP4.05
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid (CID 155988198) is 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid is COc1ccc2c(c1)O[C@](C)(CCC(=O)O)[C@H]1CC3(CO[C@H]21)CN(C(=O)CC(C)(C)C)C3.
What is the InChIKey of 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid?
The InChIKey is QPUKNOPRSOZCSL-KUWBRRTOSA-N. The full InChI is InChI=1S/C25H35NO6/c1-23(2,3)12-20(27)26-13-25(14-26)11-18-22(31-15-25)17-7-6-16(30-5)10-19(17)32-24(18,4)9-8-21(28)29/h6-7,10,18,22H,8-9,11-15H2,1-5H3,(H,28,29)/t18-,22+,24+/m0/s1.
What are the key properties of 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid?
3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid has a molecular weight of 445.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid is sourced from PubChem (CID 155988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).