(6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

C25H39N3O3 — CID 166630474

IUPAC(6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(CCCCCCN=[N+]=[N-])c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIInChI=1S/C25H39N3O3/c1-24(2,11-7-5-6-8-12-27-28-26)18-14-21(30)23-19-13-17(16-29)9-10-20(19)25(3,4)31-22(23)15-18/h14-15,17,19-20,29-30H,5-13,16H2,1-4H3/t17-,19-,20-/m1/s1
InChIKeyCOBIZFCCWZEOOU-MISYRCLQSA-N
MW429.61 g/mol
LogP6.59
Rot. Bonds9

About (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

(6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 166630474) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID166630474
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name(6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(CCCCCCN=[N+]=[N-])c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIInChI=1S/C25H39N3O3/c1-24(2,11-7-5-6-8-12-27-28-26)18-14-21(30)23-19-13-17(16-29)9-10-20(19)25(3,4)31-22(23)15-18/h14-15,17,19-20,29-30H,5-13,16H2,1-4H3/t17-,19-,20-/m1/s1
InChIKeyCOBIZFCCWZEOOU-MISYRCLQSA-N
XLogP6.59
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 166630474) is (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is CC(C)(CCCCCCN=[N+]=[N-])c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21.
What is the InChIKey of (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is COBIZFCCWZEOOU-MISYRCLQSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-24(2,11-7-5-6-8-12-27-28-26)18-14-21(30)23-19-13-17(16-29)9-10-20(19)25(3,4)31-22(23)15-18/h14-15,17,19-20,29-30H,5-13,16H2,1-4H3/t17-,19-,20-/m1/s1.
What are the key properties of (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 429.61 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-3-(8-azido-2-methyloctan-2-yl)-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 166630474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).