3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol

C25H34N2O3 — CID 122496343

IUPAC3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol
SMILESCc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C25H34N2O3/c1-17-21-9-10-22-23(24(21,3)11-12-25(17)29-14-15-30-25)26-18(2)27(22)20-8-4-6-19(16-20)7-5-13-28/h4,6,8,16-17,21,28H,5,7,9-15H2,1-3H3/t17-,21-,24-/m0/s1
InChIKeyQWJMTPYGHPZLOZ-JBUDQFAYSA-N
MW410.56 g/mol
LogP4.10
Rot. Bonds4

About 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol

3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol (PubChem CID 122496343) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol
PubChem CID122496343
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol
SMILESCc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C25H34N2O3/c1-17-21-9-10-22-23(24(21,3)11-12-25(17)29-14-15-30-25)26-18(2)27(22)20-8-4-6-19(16-20)7-5-13-28/h4,6,8,16-17,21,28H,5,7,9-15H2,1-3H3/t17-,21-,24-/m0/s1
InChIKeyQWJMTPYGHPZLOZ-JBUDQFAYSA-N
XLogP4.10
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol?
The IUPAC name of 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol (CID 122496343) is 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol?
The canonical SMILES for 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol is Cc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C3(CC[C@]21C)OCCO3.
What is the InChIKey of 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol?
The InChIKey is QWJMTPYGHPZLOZ-JBUDQFAYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17-21-9-10-22-23(24(21,3)11-12-25(17)29-14-15-30-25)26-18(2)27(22)20-8-4-6-19(16-20)7-5-13-28/h4,6,8,16-17,21,28H,5,7,9-15H2,1-3H3/t17-,21-,24-/m0/s1.
What are the key properties of 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol?
3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol has a molecular weight of 410.56 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5'aS,6'S,9'aS)-2',6',9'a-trimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]-3'-yl]phenyl]propan-1-ol is sourced from PubChem (CID 122496343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).