(3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one

C30H48O5SSi — CID 164674476

IUPAC(3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC=C[C@H]1[C@H]2/C(=S(\C)CC3=CC[C@@H](C(=C)C)CC4(C3)OCCO4)C(=O)O[C@H]2C[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48O5SSi/c1-11-23-25-24(18-29(23,7)35-37(9,10)28(4,5)6)34-27(31)26(25)36(8)19-21-12-13-22(20(2)3)17-30(16-21)32-14-15-33-30/h11-12,22-25H,1-2,13-19H2,3-10H3/t22-,23+,24+,25-,29-,36?/m1/s1
InChIKeyIMPSXOINCPPFSI-HYPPSPLKSA-N
MW548.86 g/mol
LogP6.63
Rot. Bonds6

About (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one

(3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one (PubChem CID 164674476) has the molecular formula C30H48O5SSi and a molecular weight of 548.86 g/mol. Its IUPAC name is (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
PubChem CID164674476
Molecular FormulaC30H48O5SSi
Molecular Weight548.86 g/mol
Exact Mass548.30
IUPAC Name(3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
SMILESC=C[C@H]1[C@H]2/C(=S(\C)CC3=CC[C@@H](C(=C)C)CC4(C3)OCCO4)C(=O)O[C@H]2C[C@@]1(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H48O5SSi/c1-11-23-25-24(18-29(23,7)35-37(9,10)28(4,5)6)34-27(31)26(25)36(8)19-21-12-13-22(20(2)3)17-30(16-21)32-14-15-33-30/h11-12,22-25H,1-2,13-19H2,3-10H3/t22-,23+,24+,25-,29-,36?/m1/s1
InChIKeyIMPSXOINCPPFSI-HYPPSPLKSA-N
XLogP6.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[(8R,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3-methylsulfanyl-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 164674478
(3S,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-methylsulfanyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 164674482

Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one (CID 164674476) is (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one is C=C[C@H]1[C@H]2/C(=S(\C)CC3=CC[C@@H](C(=C)C)CC4(C3)OCCO4)C(=O)O[C@H]2C[C@@]1(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
The InChIKey is IMPSXOINCPPFSI-HYPPSPLKSA-N. The full InChI is InChI=1S/C30H48O5SSi/c1-11-23-25-24(18-29(23,7)35-37(9,10)28(4,5)6)34-27(31)26(25)36(8)19-21-12-13-22(20(2)3)17-30(16-21)32-14-15-33-30/h11-12,22-25H,1-2,13-19H2,3-10H3/t22-,23+,24+,25-,29-,36?/m1/s1.
What are the key properties of (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one?
(3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one has a molecular weight of 548.86 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-5-methyl-3-[methyl-[[(10R)-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undec-7-en-7-yl]methyl]-λ4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 164674476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).