[(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate

C24H34O5 — CID 171439777

IUPAC[(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate
SMILESCCC[C@H](C)OC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C24H34O5/c1-7-8-14(2)28-22(27)23(3,4)15-11-19(26)21-17-13-16(25)9-10-18(17)24(5,6)29-20(21)12-15/h11-12,14,17-18,26H,7-10,13H2,1-6H3/t14-,17+,18+/m0/s1
InChIKeyCSJOGSQXUGDASJ-BMGDILEWSA-N
MW402.53 g/mol
LogP5.03
Rot. Bonds5

About [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate

[(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate (PubChem CID 171439777) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate
PubChem CID171439777
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate
SMILESCCC[C@H](C)OC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIInChI=1S/C24H34O5/c1-7-8-14(2)28-22(27)23(3,4)15-11-19(26)21-17-13-16(25)9-10-18(17)24(5,6)29-20(21)12-15/h11-12,14,17-18,26H,7-10,13H2,1-6H3/t14-,17+,18+/m0/s1
InChIKeyCSJOGSQXUGDASJ-BMGDILEWSA-N
XLogP5.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate with MolForge

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Related Compounds

(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol
CID 155575219
(6aR,10aR)-1-hydroxy-3-(2-methoxyethoxy)-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 58065044
3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 70590683
2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid
CID 121283207
[(10aR)-6,6-dimethyl-3-(2-methyl-8-nitrooxyoctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2-propylpentanoate
CID 90376718
(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 70614488
1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 90808602
3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 21324846
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
(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 54561141
(6aR,10aR)-6,6-dimethyl-3-(2-methylpentan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 91932463
[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 166758551

Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate?
The IUPAC name of [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate (CID 171439777) is [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate.
What is the SMILES notation for [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate?
The canonical SMILES for [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate is CCC[C@H](C)OC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21.
What is the InChIKey of [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate?
The InChIKey is CSJOGSQXUGDASJ-BMGDILEWSA-N. The full InChI is InChI=1S/C24H34O5/c1-7-8-14(2)28-22(27)23(3,4)15-11-19(26)21-17-13-16(25)9-10-18(17)24(5,6)29-20(21)12-15/h11-12,14,17-18,26H,7-10,13H2,1-6H3/t14-,17+,18+/m0/s1.
What are the key properties of [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate?
[(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate has a molecular weight of 402.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate is sourced from PubChem (CID 171439777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).