(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

C24H30N2O3 — CID 122496345

IUPAC(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
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/h4,6,8,12,14-15,20,27-28H,5,7,9-11,13H2,1-3H3/b18-14-/t15-,20-,24-/m0/s1
InChIKeyXGFOIBYJAUOGBA-DJDYGZBRSA-N
MW394.52 g/mol
LogP3.98
Rot. Bonds4

About (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (PubChem CID 122496345) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
PubChem CID122496345
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
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/h4,6,8,12,14-15,20,27-28H,5,7,9-11,13H2,1-3H3/b18-14-/t15-,20-,24-/m0/s1
InChIKeyXGFOIBYJAUOGBA-DJDYGZBRSA-N
XLogP3.98
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (CID 122496345) is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one 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,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The InChIKey is XGFOIBYJAUOGBA-DJDYGZBRSA-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/h4,6,8,12,14-15,20,27-28H,5,7,9-11,13H2,1-3H3/b18-14-/t15-,20-,24-/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one has a molecular weight of 394.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one is sourced from PubChem (CID 122496345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).