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

C27H41N3O3 — CID 166626567

IUPAC(6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC1(C)Oc2cc(C3(CCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIInChI=1S/C27H41N3O3/c1-26(2)22-10-9-19(18-31)15-21(22)25-23(32)16-20(17-24(25)33-26)27(12-6-7-13-27)11-5-3-4-8-14-29-30-28/h16-17,19,21-22,31-32H,3-15,18H2,1-2H3/t19-,21-,22-/m1/s1
InChIKeyVXBGZMYAZXUHNH-CEMLEFRQSA-N
MW455.64 g/mol
LogP7.13
Rot. Bonds9

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

(6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 166626567) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is (6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID166626567
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name(6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC1(C)Oc2cc(C3(CCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIInChI=1S/C27H41N3O3/c1-26(2)22-10-9-19(18-31)15-21(22)25-23(32)16-20(17-24(25)33-26)27(12-6-7-13-27)11-5-3-4-8-14-29-30-28/h16-17,19,21-22,31-32H,3-15,18H2,1-2H3/t19-,21-,22-/m1/s1
InChIKeyVXBGZMYAZXUHNH-CEMLEFRQSA-N
XLogP7.13
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 57.13
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-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 166626567) is (6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-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-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is CC1(C)Oc2cc(C3(CCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21.
What is the InChIKey of (6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is VXBGZMYAZXUHNH-CEMLEFRQSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-26(2)22-10-9-19(18-31)15-21(22)25-23(32)16-20(17-24(25)33-26)27(12-6-7-13-27)11-5-3-4-8-14-29-30-28/h16-17,19,21-22,31-32H,3-15,18H2,1-2H3/t19-,21-,22-/m1/s1.
What are the key properties of (6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6aR,9R,10aR)-3-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 455.64 g/mol, XLogP of 7.13, 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-[1-(6-azidohexyl)cyclopentyl]-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 166626567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).