(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

C24H30N2O3 — CID 134486040

IUPAC(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESCc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C(=O)C(C=O)C[C@]21C
InChIInChI=1S/C24H30N2O3/c1-15-20-9-10-21-23(24(20,3)13-18(14-28)22(15)29)25-16(2)26(21)19-8-4-6-17(12-19)7-5-11-27/h4,6,8,12,14-15,18,20,27H,5,7,9-11,13H2,1-3H3/t15-,18?,20-,24-/m0/s1
InChIKeyOJSKEQRIPWKHHY-FHSIHOQDSA-N
MW394.52 g/mol
LogP3.35
Rot. Bonds5

About (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (PubChem CID 134486040) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.

Molecular Properties

Compound Name(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
PubChem CID134486040
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESCc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C(=O)C(C=O)C[C@]21C
InChIInChI=1S/C24H30N2O3/c1-15-20-9-10-21-23(24(20,3)13-18(14-28)22(15)29)25-16(2)26(21)19-8-4-6-17(12-19)7-5-11-27/h4,6,8,12,14-15,18,20,27H,5,7,9-11,13H2,1-3H3/t15-,18?,20-,24-/m0/s1
InChIKeyOJSKEQRIPWKHHY-FHSIHOQDSA-N
XLogP3.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The IUPAC name of (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (CID 134486040) is (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.
What is the SMILES notation for (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The canonical SMILES for (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is Cc1nc2c(n1-c1cccc(CCCO)c1)CC[C@H]1[C@H](C)C(=O)C(C=O)C[C@]21C.
What is the InChIKey of (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The InChIKey is OJSKEQRIPWKHHY-FHSIHOQDSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15-20-9-10-21-23(24(20,3)13-18(14-28)22(15)29)25-16(2)26(21)19-8-4-6-17(12-19)7-5-11-27/h4,6,8,12,14-15,18,20,27H,5,7,9-11,13H2,1-3H3/t15-,18?,20-,24-/m0/s1.
What are the key properties of (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde has a molecular weight of 394.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is sourced from PubChem (CID 134486040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).