(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]

C36H65NO2 — CID 149023551

IUPAC(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
SMILESCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCC)CCC2(C1)O[C@H]1CN(C)C[C@H]1O2
InChIInChI=1S/C36H65NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(27-25-23-21-19-17-15-13-11-9-7-5-2)28-29-36(32-35)38-33-30-37(3)31-34(33)39-36/h8-11,33-34H,4-7,12-32H2,1-3H3/b10-8-,11-9-/t33-,34+,36?
InChIKeyQDXWAUJMDBOFOL-BWLIBLQDSA-N
MW543.92 g/mol
LogP10.54
Rot. Bonds22

About (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]

(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane] (PubChem CID 149023551) has the molecular formula C36H65NO2 and a molecular weight of 543.92 g/mol. Its IUPAC name is (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane].

Molecular Properties

Compound Name(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
PubChem CID149023551
Molecular FormulaC36H65NO2
Molecular Weight543.92 g/mol
Exact Mass543.50
IUPAC Name(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
SMILESCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCC)CCC2(C1)O[C@H]1CN(C)C[C@H]1O2
InChIInChI=1S/C36H65NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(27-25-23-21-19-17-15-13-11-9-7-5-2)28-29-36(32-35)38-33-30-37(3)31-34(33)39-36/h8-11,33-34H,4-7,12-32H2,1-3H3/b10-8-,11-9-/t33-,34+,36?
InChIKeyQDXWAUJMDBOFOL-BWLIBLQDSA-N
XLogP10.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane] with MolForge

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Related Compounds

(3aR,6aR)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 58069735
(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
CID 58069640
(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]
CID 122435250
5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
CID 76686318
1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
CID 129069356
3-[(Z)-hexadec-9-enyl]-1-methyl-3-[(E)-pentadec-9-enyl]azetidine
CID 129083737
tricosa-4,19-diene
CID 142680711
hexadeca-4,12-diene
CID 71384995
3-[1-ethenyl-3,3-bis(octadeca-9,12-dienyl)cyclopentyl]oxy-1-methylpiperidine
CID 91083765
(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
CID 143992041
(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 123980382
dodec-8-ene-1,1-diol
CID 90860381

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]?
The IUPAC name of (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane] (CID 149023551) is (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane].
What is the SMILES notation for (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]?
The canonical SMILES for (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane] is CCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCC)CCC2(C1)O[C@H]1CN(C)C[C@H]1O2.
What is the InChIKey of (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]?
The InChIKey is QDXWAUJMDBOFOL-BWLIBLQDSA-N. The full InChI is InChI=1S/C36H65NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(27-25-23-21-19-17-15-13-11-9-7-5-2)28-29-36(32-35)38-33-30-37(3)31-34(33)39-36/h8-11,33-34H,4-7,12-32H2,1-3H3/b10-8-,11-9-/t33-,34+,36?.
What are the key properties of (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]?
(3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane] has a molecular weight of 543.92 g/mol, XLogP of 10.54, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-methyl-1',1'-bis[(Z)-tridec-9-enyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane] is sourced from PubChem (CID 149023551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).