(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one

C21H34O6Si — CID 10894865

IUPAC(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one
SMILESC=CC[C@@]1(O)[C@@H]([C@@H]2COC3(CCCCC3)O2)OC(=O)[C@@]1(CC=C)O[Si](C)(C)C
InChIInChI=1S/C21H34O6Si/c1-6-11-20(23)17(16-15-24-19(26-16)13-9-8-10-14-19)25-18(22)21(20,12-7-2)27-28(3,4)5/h6-7,16-17,23H,1-2,8-15H2,3-5H3/t16-,17+,20+,21+/m0/s1
InChIKeyXWDLJQVYVNWCCW-XWDORNJCSA-N
MW410.58 g/mol
LogP3.46
Rot. Bonds7

About (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one

(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one (PubChem CID 10894865) has the molecular formula C21H34O6Si and a molecular weight of 410.58 g/mol. Its IUPAC name is (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one
PubChem CID10894865
Molecular FormulaC21H34O6Si
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one
SMILESC=CC[C@@]1(O)[C@@H]([C@@H]2COC3(CCCCC3)O2)OC(=O)[C@@]1(CC=C)O[Si](C)(C)C
InChIInChI=1S/C21H34O6Si/c1-6-11-20(23)17(16-15-24-19(26-16)13-9-8-10-14-19)25-18(22)21(20,12-7-2)27-28(3,4)5/h6-7,16-17,23H,1-2,8-15H2,3-5H3/t16-,17+,20+,21+/m0/s1
InChIKeyXWDLJQVYVNWCCW-XWDORNJCSA-N
XLogP3.46
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,7aS)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a-hydroxy-7a-trimethylsilyloxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 11068989
(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 101161075
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263
(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 10333323
(3S,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10968459
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 11107949
(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one
CID 11253909
(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one
CID 11346311
methyl (2S)-2-[(3aR,6aS)-6a-[(1S,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxyhex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
CID 100978959
methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2R,3S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxyhex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
CID 100978960
(3R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 101161072

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one?
The IUPAC name of (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one (CID 10894865) is (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one?
The canonical SMILES for (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one is C=CC[C@@]1(O)[C@@H]([C@@H]2COC3(CCCCC3)O2)OC(=O)[C@@]1(CC=C)O[Si](C)(C)C.
What is the InChIKey of (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one?
The InChIKey is XWDLJQVYVNWCCW-XWDORNJCSA-N. The full InChI is InChI=1S/C21H34O6Si/c1-6-11-20(23)17(16-15-24-19(26-16)13-9-8-10-14-19)25-18(22)21(20,12-7-2)27-28(3,4)5/h6-7,16-17,23H,1-2,8-15H2,3-5H3/t16-,17+,20+,21+/m0/s1.
What are the key properties of (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one?
(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one has a molecular weight of 410.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one is sourced from PubChem (CID 10894865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).