N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide

C26H41NO3 — CID 70609402

IUPACN-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide
SMILESCCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CCC(NC(C)=O)CC21O
InChIInChI=1S/C26H41NO3/c1-7-8-9-10-15-24(3,4)19-11-13-21-22(16-19)30-25(5,6)23-14-12-20(27-18(2)28)17-26(21,23)29/h11,13,16,20,23,29H,7-10,12,14-15,17H2,1-6H3,(H,27,28)
InChIKeyKYBXSCFNEXSZFC-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.60
Rot. Bonds7

About N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide

N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide (PubChem CID 70609402) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide.

Molecular Properties

Compound NameN-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide
PubChem CID70609402
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC NameN-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide
SMILESCCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CCC(NC(C)=O)CC21O
InChIInChI=1S/C26H41NO3/c1-7-8-9-10-15-24(3,4)19-11-13-21-22(16-19)30-25(5,6)23-14-12-20(27-18(2)28)17-26(21,23)29/h11,13,16,20,23,29H,7-10,12,14-15,17H2,1-6H3,(H,27,28)
InChIKeyKYBXSCFNEXSZFC-UHFFFAOYSA-N
XLogP5.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.60
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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Related Compounds

(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
1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8-dihydro-6aH-benzo[c]chromen-9-one
CID 12895760
N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide
CID 59086230
(6aR,10aR)-6,6,6a-trimethyl-3-(2-methyloctan-2-yl)-10,10a-dihydro-7H-benzo[c]chromene-9-carboxylic acid
CID 153371334
(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
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
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 14465379
methyl 1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)benzo[c]chromene-9-carboxylate
CID 10597702
(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,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 90808602
N'-[(6aR,11aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]chromen-9-yl]-4-methylbenzenesulfonohydrazide
CID 22807634

Frequently Asked Questions

What is the IUPAC name of N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide?
The IUPAC name of N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide (CID 70609402) is N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide.
What is the SMILES notation for N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide?
The canonical SMILES for N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide is CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CCC(NC(C)=O)CC21O.
What is the InChIKey of N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide?
The InChIKey is KYBXSCFNEXSZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-7-8-9-10-15-24(3,4)19-11-13-21-22(16-19)30-25(5,6)23-14-12-20(27-18(2)28)17-26(21,23)29/h11,13,16,20,23,29H,7-10,12,14-15,17H2,1-6H3,(H,27,28).
What are the key properties of N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide?
N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide has a molecular weight of 415.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10a-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,9,10-tetrahydro-6aH-benzo[c]chromen-9-yl]acetamide is sourced from PubChem (CID 70609402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).