(1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate

C33H54O8 — CID 160891868

IUPAC(1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate
SMILESCC(=O)OC1CCCC2(C)C(C(C)=O)CCC12.COC(=O)[C@@H](C)CO[C@H](C)C1CCC2C(OC(C)=O)CCCC21C
InChIInChI=1S/C19H32O5.C14H22O3/c1-12(18(21)22-5)11-23-13(2)15-8-9-16-17(24-14(3)20)7-6-10-19(15,16)4;1-9(15)11-6-7-12-13(17-10(2)16)5-4-8-14(11,12)3/h12-13,15-17H,6-11H2,1-5H3;11-13H,4-8H2,1-3H3/t12-,13+,15?,16?,17?,19?;/m0./s1
InChIKeySOJKRSPGMATETE-QCZPFYQHSA-N
MW578.79 g/mol
LogP6.07
Rot. Bonds8

About (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate

(1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate (PubChem CID 160891868) has the molecular formula C33H54O8 and a molecular weight of 578.79 g/mol. Its IUPAC name is (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate.

Molecular Properties

Compound Name(1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate
PubChem CID160891868
Molecular FormulaC33H54O8
Molecular Weight578.79 g/mol
Exact Mass578.38
IUPAC Name(1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate
SMILESCC(=O)OC1CCCC2(C)C(C(C)=O)CCC12.COC(=O)[C@@H](C)CO[C@H](C)C1CCC2C(OC(C)=O)CCCC21C
InChIInChI=1S/C19H32O5.C14H22O3/c1-12(18(21)22-5)11-23-13(2)15-8-9-16-17(24-14(3)20)7-6-10-19(15,16)4;1-9(15)11-6-7-12-13(17-10(2)16)5-4-8-14(11,12)3/h12-13,15-17H,6-11H2,1-5H3;11-13H,4-8H2,1-3H3/t12-,13+,15?,16?,17?,19?;/m0./s1
InChIKeySOJKRSPGMATETE-QCZPFYQHSA-N
XLogP6.07
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate with MolForge

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Related Compounds

2-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propyl acetate
CID 21218598
[(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59910680
methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57021321
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
methyl (2R,6R)-6-[(1R,7aR)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-2-trimethylsilyloxyheptanoate
CID 57270697
[(3R,5R,7R,10S,13S)-17-acetyl-7-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90121417
[(4S,7aR)-7a-methyl-1-(2,3,10-trihydroxy-2,10-dimethylundecan-6-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 58828505
[(1R,4S,7aR)-1-[(2R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 59045693
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
[(2S)-2-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 2,2-dimethylpropanoate
CID 68939165
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1R,4S,7aR)-1-[(6R)-10-hydroxy-2-(2-hydroxypropan-2-yloxy)-2,10-dimethyl-3-methylideneundecan-6-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] acetate
CID 143226975

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate?
The IUPAC name of (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate (CID 160891868) is (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate.
What is the SMILES notation for (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate?
The canonical SMILES for (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate is CC(=O)OC1CCCC2(C)C(C(C)=O)CCC12.COC(=O)[C@@H](C)CO[C@H](C)C1CCC2C(OC(C)=O)CCCC21C.
What is the InChIKey of (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate?
The InChIKey is SOJKRSPGMATETE-QCZPFYQHSA-N. The full InChI is InChI=1S/C19H32O5.C14H22O3/c1-12(18(21)22-5)11-23-13(2)15-8-9-16-17(24-14(3)20)7-6-10-19(15,16)4;1-9(15)11-6-7-12-13(17-10(2)16)5-4-8-14(11,12)3/h12-13,15-17H,6-11H2,1-5H3;11-13H,4-8H2,1-3H3/t12-,13+,15?,16?,17?,19?;/m0./s1.
What are the key properties of (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate?
(1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate has a molecular weight of 578.79 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl) acetate;methyl (2S)-3-[(1R)-1-(4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)ethoxy]-2-methylpropanoate is sourced from PubChem (CID 160891868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).