(6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol

C26H43NO2 — CID 70609932

IUPAC(6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol
SMILESCCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(NCC)C[C@@]21O
InChIInChI=1S/C26H43NO2/c1-7-9-10-11-16-24(3,4)19-12-14-21-22(17-19)29-25(5,6)23-15-13-20(27-8-2)18-26(21,23)28/h12,14,17,20,23,27-28H,7-11,13,15-16,18H2,1-6H3/t20?,23-,26+/m0/s1
InChIKeyRSDAOWBGMKUEHL-AFGVXUNXSA-N
MW401.64 g/mol
LogP6.07
Rot. Bonds8

About (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol

(6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol (PubChem CID 70609932) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol.

Molecular Properties

Compound Name(6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol
PubChem CID70609932
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Name(6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol
SMILESCCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(NCC)C[C@@]21O
InChIInChI=1S/C26H43NO2/c1-7-9-10-11-16-24(3,4)19-12-14-21-22(17-19)29-25(5,6)23-15-13-20(27-8-2)18-26(21,23)28/h12,14,17,20,23,27-28H,7-11,13,15-16,18H2,1-6H3/t20?,23-,26+/m0/s1
InChIKeyRSDAOWBGMKUEHL-AFGVXUNXSA-N
XLogP6.07
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol?
The IUPAC name of (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol (CID 70609932) is (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol.
What is the SMILES notation for (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol?
The canonical SMILES for (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol is CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(NCC)C[C@@]21O.
What is the InChIKey of (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol?
The InChIKey is RSDAOWBGMKUEHL-AFGVXUNXSA-N. The full InChI is InChI=1S/C26H43NO2/c1-7-9-10-11-16-24(3,4)19-12-14-21-22(17-19)29-25(5,6)23-15-13-20(27-8-2)18-26(21,23)28/h12,14,17,20,23,27-28H,7-11,13,15-16,18H2,1-6H3/t20?,23-,26+/m0/s1.
What are the key properties of (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol?
(6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol has a molecular weight of 401.64 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-9-(ethylamino)-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-10a-ol is sourced from PubChem (CID 70609932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).