(6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

C28H42N6O2 — CID 166627879

IUPAC(6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
InChIInChI=1S/C28H42N6O2/c1-27(2)23-11-10-20(19-32-34-30)16-22(23)26-24(35)17-21(18-25(26)36-27)28(13-7-8-14-28)12-6-4-3-5-9-15-31-33-29/h17-18,20,22-23,35H,3-16,19H2,1-2H3/t20-,22-,23-/m1/s1
InChIKeyYEGCVASZZQWAST-YMPZKCBVSA-N
MW494.68 g/mol
LogP8.84
Rot. Bonds11

About (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

(6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 166627879) has the molecular formula C28H42N6O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID166627879
Molecular FormulaC28H42N6O2
Molecular Weight494.68 g/mol
Exact Mass494.34
IUPAC Name(6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21
InChIInChI=1S/C28H42N6O2/c1-27(2)23-11-10-20(19-32-34-30)16-22(23)26-24(35)17-21(18-25(26)36-27)28(13-7-8-14-28)12-6-4-3-5-9-15-31-33-29/h17-18,20,22-23,35H,3-16,19H2,1-2H3/t20-,22-,23-/m1/s1
InChIKeyYEGCVASZZQWAST-YMPZKCBVSA-N
XLogP8.84
TPSA126.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.84
H-Bond Donors ≤ 51
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-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 166627879) is (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is CC1(C)Oc2cc(C3(CCCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CN=[N+]=[N-])CC[C@H]21.
What is the InChIKey of (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is YEGCVASZZQWAST-YMPZKCBVSA-N. The full InChI is InChI=1S/C28H42N6O2/c1-27(2)23-11-10-20(19-32-34-30)16-22(23)26-24(35)17-21(18-25(26)36-27)28(13-7-8-14-28)12-6-4-3-5-9-15-31-33-29/h17-18,20,22-23,35H,3-16,19H2,1-2H3/t20-,22-,23-/m1/s1.
What are the key properties of (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 494.68 g/mol, XLogP of 8.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-3-[1-(7-azidoheptyl)cyclopentyl]-9-(azidomethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 166627879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).