propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C34H60O7Si — CID 15057970

IUPACpropan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)OC(C)C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C34H60O7Si/c1-12-34(8,9)32(37)40-28-18-24(31(36)38-21(2)3)17-23-14-13-22(4)27(30(23)28)16-15-25-19-26(20-29(35)39-25)41-42(10,11)33(5,6)7/h21-28,30H,12-20H2,1-11H3/t22-,23-,24-,25+,26+,27-,28-,30-/m0/s1
InChIKeyOENXFYTXBYLGAX-MDUQASQNSA-N
MW608.93 g/mol
LogP7.85
Rot. Bonds10

About propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 15057970) has the molecular formula C34H60O7Si and a molecular weight of 608.93 g/mol. Its IUPAC name is propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID15057970
Molecular FormulaC34H60O7Si
Molecular Weight608.93 g/mol
Exact Mass608.41
IUPAC Namepropan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)OC(C)C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21
InChIInChI=1S/C34H60O7Si/c1-12-34(8,9)32(37)40-28-18-24(31(36)38-21(2)3)17-23-14-13-22(4)27(30(23)28)16-15-25-19-26(20-29(35)39-25)41-42(10,11)33(5,6)7/h21-28,30H,12-20H2,1-11H3/t22-,23-,24-,25+,26+,27-,28-,30-/m0/s1
InChIKeyOENXFYTXBYLGAX-MDUQASQNSA-N
XLogP7.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.93
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 15057970) is propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)OC(C)C)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21.
What is the InChIKey of propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is OENXFYTXBYLGAX-MDUQASQNSA-N. The full InChI is InChI=1S/C34H60O7Si/c1-12-34(8,9)32(37)40-28-18-24(31(36)38-21(2)3)17-23-14-13-22(4)27(30(23)28)16-15-25-19-26(20-29(35)39-25)41-42(10,11)33(5,6)7/h21-28,30H,12-20H2,1-11H3/t22-,23-,24-,25+,26+,27-,28-,30-/m0/s1.
What are the key properties of propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 608.93 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4S,4aS,5S,6S,8aS)-5-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-4-(2,2-dimethylbutanoyloxy)-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 15057970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).