(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-carboxylic acid

C31H54O7Si — CID 15057962

IUPAC(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-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)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/C31H54O7Si/c1-10-31(6,7)29(35)37-25-16-21(28(33)34)15-20-12-11-19(2)24(27(20)25)14-13-22-17-23(18-26(32)36-22)38-39(8,9)30(3,4)5/h19-25,27H,10-18H2,1-9H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,25-,27-/m0/s1
InChIKeyISGOALFIHKDUOD-JEPJCFCFSA-N
MW566.85 g/mol
LogP6.98
Rot. Bonds9

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 15057962) has the molecular formula C31H54O7Si and a molecular weight of 566.85 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID15057962
Molecular FormulaC31H54O7Si
Molecular Weight566.85 g/mol
Exact Mass566.36
IUPAC Name(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-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)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/C31H54O7Si/c1-10-31(6,7)29(35)37-25-16-21(28(33)34)15-20-12-11-19(2)24(27(20)25)14-13-22-17-23(18-26(32)36-22)38-39(8,9)30(3,4)5/h19-25,27H,10-18H2,1-9H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,25-,27-/m0/s1
InChIKeyISGOALFIHKDUOD-JEPJCFCFSA-N
XLogP6.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.85
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 15057962) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(=O)O)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 (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-carboxylic acid?
The InChIKey is ISGOALFIHKDUOD-JEPJCFCFSA-N. The full InChI is InChI=1S/C31H54O7Si/c1-10-31(6,7)29(35)37-25-16-21(28(33)34)15-20-12-11-19(2)24(27(20)25)14-13-22-17-23(18-26(32)36-22)38-39(8,9)30(3,4)5/h19-25,27H,10-18H2,1-9H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,25-,27-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 566.85 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 15057962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).