(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one

C23H38O3Si — CID 134840435

IUPAC(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=C)C
InChIInChI=1S/C23H38O3Si/c1-11-12-17-15(4)22(24)25-21(17)20-16(5)19(13-18(20)14(2)3)26-27(9,10)23(6,7)8/h11,16-21H,1-2,4,12-13H2,3,5-10H3/t16-,17+,18+,19-,20+,21+/m1/s1
InChIKeyFOLHRJSHRYJYDV-SSFAQJFESA-N
MW390.64 g/mol
LogP5.90
Rot. Bonds6

About (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one

(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one (PubChem CID 134840435) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one
PubChem CID134840435
Molecular FormulaC23H38O3Si
Molecular Weight390.64 g/mol
Exact Mass390.26
IUPAC Name(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=C)C
InChIInChI=1S/C23H38O3Si/c1-11-12-17-15(4)22(24)25-21(17)20-16(5)19(13-18(20)14(2)3)26-27(9,10)23(6,7)8/h11,16-21H,1-2,4,12-13H2,3,5-10H3/t16-,17+,18+,19-,20+,21+/m1/s1
InChIKeyFOLHRJSHRYJYDV-SSFAQJFESA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aR,4S,6aR,8S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enoate
CID 10886334
(3aS,6aR,8R,9S,9aR,9bR)-8-[tert-butyl(dimethyl)silyl]oxy-6,9-dimethyl-3-methylidene-3a,4,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 45277688
(3aR,4S,6aS)-6,6-dimethyl-4-[(1S,2R)-2-methyl-1-triethylsilyloxybut-3-enyl]-3-prop-2-enyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 135068734
2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile
CID 139114183
CID 178270085
CID 178270085
CID 178270088
CID 178270088
(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1S)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10904960
(3S,3aS,4R,6aR)-6,6-dimethyl-3-prop-2-enyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11003370
(3aR,4R,6aR)-6,6-dimethyl-4-[(1R)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11056887
(3S,3aS,4R,6aR)-6,6-dimethyl-4-[(1R,2S)-2-methyl-1-triethylsilyloxybut-3-enyl]-3-prop-2-enyl-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11372786
(3aR,4R,6aR)-6,6-dimethyl-4-[(1S)-1-triethylsilyloxybut-3-enyl]-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 11809919
(4R,5R,7S,9S)-4-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-3-enyl]-7,9-bis(ethenyl)-2-oxaspiro[4.4]nonan-1-one
CID 60201692

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one?
The IUPAC name of (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one (CID 134840435) is (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one.
What is the SMILES notation for (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one?
The canonical SMILES for (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one is C=CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=C)C.
What is the InChIKey of (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one?
The InChIKey is FOLHRJSHRYJYDV-SSFAQJFESA-N. The full InChI is InChI=1S/C23H38O3Si/c1-11-12-17-15(4)22(24)25-21(17)20-16(5)19(13-18(20)14(2)3)26-27(9,10)23(6,7)8/h11,16-21H,1-2,4,12-13H2,3,5-10H3/t16-,17+,18+,19-,20+,21+/m1/s1.
What are the key properties of (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one?
(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one has a molecular weight of 390.64 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one is sourced from PubChem (CID 134840435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).