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

C24H39NO2 — CID 70590818

IUPAC(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(N)C[C@@H]21
InChIInChI=1S/C24H39NO2/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,26H,6-12,15,25H2,1-5H3/t17?,18-,19+/m1/s1
InChIKeyLQBYAPCUQXHHLL-CPSIJMPNSA-N
MW373.58 g/mol
LogP6.02
Rot. Bonds6

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

(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 70590818) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID70590818
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(N)C[C@@H]21
InChIInChI=1S/C24H39NO2/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,26H,6-12,15,25H2,1-5H3/t17?,18-,19+/m1/s1
InChIKeyLQBYAPCUQXHHLL-CPSIJMPNSA-N
XLogP6.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol with MolForge

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Related Compounds

(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(prop-2-ynylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 56618755
[(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620338
[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620339
2-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]-acetylamino]ethyl acetate
CID 22807603
11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
CID 123178354
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54093429
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
2-[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-2-methylheptanoic acid
CID 121283223
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]hexan-1-one
CID 159687094

Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 70590818) is (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CCC(N)C[C@@H]21.
What is the InChIKey of (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is LQBYAPCUQXHHLL-CPSIJMPNSA-N. The full InChI is InChI=1S/C24H39NO2/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,17-19,26H,6-12,15,25H2,1-5H3/t17?,18-,19+/m1/s1.
What are the key properties of (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 373.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 70590818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).