(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

C30H48O5SSi — CID 164674478

IUPAC(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
SMILESC=C[C@H]1[C@@H]2[C@H](C[C@@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@]2(SC)[C@@H]1C[C@@H](C(=C)C)CC2(CC1=C)OCCO2
InChIInChI=1S/C30H48O5SSi/c1-12-22-25-24(18-28(22,8)35-37(10,11)27(5,6)7)34-26(31)30(25,36-9)23-15-21(19(2)3)17-29(16-20(23)4)32-13-14-33-29/h12,21-25H,1-2,4,13-18H2,3,5-11H3/t21-,22+,23-,24+,25-,28-,30+/m1/s1
InChIKeyPMNZONXYKWQVHU-IJRRPWSJSA-N
MW548.86 g/mol
LogP6.91
Rot. Bonds6

About (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

(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 (PubChem CID 164674478) has the molecular formula C30H48O5SSi and a molecular weight of 548.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164674478
Molecular FormulaC30H48O5SSi
Molecular Weight548.86 g/mol
Exact Mass548.30
IUPAC Name(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
SMILESC=C[C@H]1[C@@H]2[C@H](C[C@@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@]2(SC)[C@@H]1C[C@@H](C(=C)C)CC2(CC1=C)OCCO2
InChIInChI=1S/C30H48O5SSi/c1-12-22-25-24(18-28(22,8)35-37(10,11)27(5,6)7)34-26(31)30(25,36-9)23-15-21(19(2)3)17-29(16-20(23)4)32-13-14-33-29/h12,21-25H,1-2,4,13-18H2,3,5-11H3/t21-,22+,23-,24+,25-,28-,30+/m1/s1
InChIKeyPMNZONXYKWQVHU-IJRRPWSJSA-N
XLogP6.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.86
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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]-lambda4-sulfanylidene]-3a,4,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 164674476
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H]1[C@@H]2[C@H](C[C@@]1(C)O[Si](C)(C)C(C)(C)C)OC(=O)[C@]2(SC)[C@@H]1C[C@@H](C(=C)C)CC2(CC1=C)OCCO2.
What is the InChIKey of (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?
The InChIKey is PMNZONXYKWQVHU-IJRRPWSJSA-N. The full InChI is InChI=1S/C30H48O5SSi/c1-12-22-25-24(18-28(22,8)35-37(10,11)27(5,6)7)34-26(31)30(25,36-9)23-15-21(19(2)3)17-29(16-20(23)4)32-13-14-33-29/h12,21-25H,1-2,4,13-18H2,3,5-11H3/t21-,22+,23-,24+,25-,28-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.86 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164674478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).