prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

C27H48O7Si — CID 11577126

IUPACprop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=CCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@](C)(O)C[C@H](CC(=C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C27H48O7Si/c1-10-11-31-24(29)14-22-13-21(28)15-27(33-22)18-26(7,30)16-23(34-27)12-19(2)20(3)17-32-35(8,9)25(4,5)6/h10,20-23,28,30H,1-2,11-18H2,3-9H3/t20-,21-,22+,23-,26-,27+/m0/s1
InChIKeyQZJPFYKYPCIWIP-FXMFOZBOSA-N
MW512.76 g/mol
LogP4.88
Rot. Bonds10

About prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate

prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (PubChem CID 11577126) has the molecular formula C27H48O7Si and a molecular weight of 512.76 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
PubChem CID11577126
Molecular FormulaC27H48O7Si
Molecular Weight512.76 g/mol
Exact Mass512.32
IUPAC Nameprop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
SMILESC=CCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@](C)(O)C[C@H](CC(=C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C27H48O7Si/c1-10-11-31-24(29)14-22-13-21(28)15-27(33-22)18-26(7,30)16-23(34-27)12-19(2)20(3)17-32-35(8,9)25(4,5)6/h10,20-23,28,30H,1-2,11-18H2,3-9H3/t20-,21-,22+,23-,26-,27+/m0/s1
InChIKeyQZJPFYKYPCIWIP-FXMFOZBOSA-N
XLogP4.88
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.76
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate (CID 11577126) is prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is C=CCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(C[C@@](C)(O)C[C@H](CC(=C)[C@@H](C)CO[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
The InChIKey is QZJPFYKYPCIWIP-FXMFOZBOSA-N. The full InChI is InChI=1S/C27H48O7Si/c1-10-11-31-24(29)14-22-13-21(28)15-27(33-22)18-26(7,30)16-23(34-27)12-19(2)20(3)17-32-35(8,9)25(4,5)6/h10,20-23,28,30H,1-2,11-18H2,3-9H3/t20-,21-,22+,23-,26-,27+/m0/s1.
What are the key properties of prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate?
prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate has a molecular weight of 512.76 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2S,4S,6S,8R,10S)-2-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-methylidenebutyl]-4,10-dihydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]acetate is sourced from PubChem (CID 11577126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).