methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate

C18H28O6 — CID 66615222

IUPACmethyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
SMILESCOC(=O)CCC1C(OC(C)=O)CC[C@]2(C)C(OC(C)=O)CC[C@@H]12
InChIInChI=1S/C18H28O6/c1-11(19)23-15-9-10-18(3)14(6-7-16(18)24-12(2)20)13(15)5-8-17(21)22-4/h13-16H,5-10H2,1-4H3/t13?,14-,15?,16?,18-/m0/s1
InChIKeyWVGTYHJZLSEBJA-KVODCKKVSA-N
MW340.42 g/mol
LogP2.63
Rot. Bonds5

About methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate

methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate (PubChem CID 66615222) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
PubChem CID66615222
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Namemethyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
SMILESCOC(=O)CCC1C(OC(C)=O)CC[C@]2(C)C(OC(C)=O)CC[C@@H]12
InChIInChI=1S/C18H28O6/c1-11(19)23-15-9-10-18(3)14(6-7-16(18)24-12(2)20)13(15)5-8-17(21)22-4/h13-16H,5-10H2,1-4H3/t13?,14-,15?,16?,18-/m0/s1
InChIKeyWVGTYHJZLSEBJA-KVODCKKVSA-N
XLogP2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3aS,4S,5S,7aS)-4-(2-chloro-2-oxoethyl)-5-(4-methoxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 10452283
methyl 3-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoate
CID 10960993
[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69250817
[(1S,3aS,4S,5S,7aS)-5-acetyl-4-[2-[(4S)-4-acetyloxycyclopenten-1-yl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 101404192
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl 4-[8-acetyloxy-3a,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]butanoate
CID 545691
[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15815897
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
CID 122640238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
The IUPAC name of methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate (CID 66615222) is methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
The canonical SMILES for methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate is COC(=O)CCC1C(OC(C)=O)CC[C@]2(C)C(OC(C)=O)CC[C@@H]12.
What is the InChIKey of methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
The InChIKey is WVGTYHJZLSEBJA-KVODCKKVSA-N. The full InChI is InChI=1S/C18H28O6/c1-11(19)23-15-9-10-18(3)14(6-7-16(18)24-12(2)20)13(15)5-8-17(21)22-4/h13-16H,5-10H2,1-4H3/t13?,14-,15?,16?,18-/m0/s1.
What are the key properties of methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate?
methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate has a molecular weight of 340.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate is sourced from PubChem (CID 66615222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).