(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

C28H42ClN3O3 — CID 159002531

IUPAC(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(CCCCCCCl)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](Cn3cc(CO)nn3)C[C@@H]21
InChIInChI=1S/C28H42ClN3O3/c1-27(2,11-7-5-6-8-12-29)20-14-24(34)26-22-13-19(16-32-17-21(18-33)30-31-32)9-10-23(22)28(3,4)35-25(26)15-20/h14-15,17,19,22-23,33-34H,5-13,16,18H2,1-4H3/t19-,22-,23-/m1/s1
InChIKeyJRMYMQKIKBIVDX-UEVCKROQSA-N
MW504.12 g/mol
LogP6.31
Rot. Bonds10

About (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 159002531) has the molecular formula C28H42ClN3O3 and a molecular weight of 504.12 g/mol. Its IUPAC name is (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID159002531
Molecular FormulaC28H42ClN3O3
Molecular Weight504.12 g/mol
Exact Mass503.29
IUPAC Name(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(CCCCCCCl)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](Cn3cc(CO)nn3)C[C@@H]21
InChIInChI=1S/C28H42ClN3O3/c1-27(2,11-7-5-6-8-12-29)20-14-24(34)26-22-13-19(16-32-17-21(18-33)30-31-32)9-10-23(22)28(3,4)35-25(26)15-20/h14-15,17,19,22-23,33-34H,5-13,16,18H2,1-4H3/t19-,22-,23-/m1/s1
InChIKeyJRMYMQKIKBIVDX-UEVCKROQSA-N
XLogP6.31
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 159002531) is (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-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-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is CC(C)(CCCCCCCl)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](Cn3cc(CO)nn3)C[C@@H]21.
What is the InChIKey of (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is JRMYMQKIKBIVDX-UEVCKROQSA-N. The full InChI is InChI=1S/C28H42ClN3O3/c1-27(2,11-7-5-6-8-12-29)20-14-24(34)26-22-13-19(16-32-17-21(18-33)30-31-32)9-10-23(22)28(3,4)35-25(26)15-20/h14-15,17,19,22-23,33-34H,5-13,16,18H2,1-4H3/t19-,22-,23-/m1/s1.
What are the key properties of (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 504.12 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-9-[[4-(hydroxymethyl)triazol-1-yl]methyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 159002531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).