[(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate

C31H48O8Si — CID 11296127

IUPAC[(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate
SMILESC=CC[C@@H]1C(=O)C(=O)C2=C([C@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C)[C@H]2CCC32OCCO2)[C@@]1(C)[C@@H](COC)OC(C)=O
InChIInChI=1S/C31H48O8Si/c1-11-12-21-26(33)27(34)24-20-13-14-31(36-15-16-37-31)29(20,6)17-22(39-40(9,10)28(3,4)5)25(24)30(21,7)23(18-35-8)38-19(2)32/h11,20-23H,1,12-18H2,2-10H3/t20-,21+,22+,23+,29-,30+/m0/s1
InChIKeyRZQKHWKKKRPKRT-IZJNBZOMSA-N
MW576.80 g/mol
LogP5.16
Rot. Bonds8

About [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate

[(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate (PubChem CID 11296127) has the molecular formula C31H48O8Si and a molecular weight of 576.80 g/mol. Its IUPAC name is [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate
PubChem CID11296127
Molecular FormulaC31H48O8Si
Molecular Weight576.80 g/mol
Exact Mass576.31
IUPAC Name[(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate
SMILESC=CC[C@@H]1C(=O)C(=O)C2=C([C@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C)[C@H]2CCC32OCCO2)[C@@]1(C)[C@@H](COC)OC(C)=O
InChIInChI=1S/C31H48O8Si/c1-11-12-21-26(33)27(34)24-20-13-14-31(36-15-16-37-31)29(20,6)17-22(39-40(9,10)28(3,4)5)25(24)30(21,7)23(18-35-8)38-19(2)32/h11,20-23H,1,12-18H2,2-10H3/t20-,21+,22+,23+,29-,30+/m0/s1
InChIKeyRZQKHWKKKRPKRT-IZJNBZOMSA-N
XLogP5.16
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.80
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate?
The IUPAC name of [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate (CID 11296127) is [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate.
What is the SMILES notation for [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate?
The canonical SMILES for [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate is C=CC[C@@H]1C(=O)C(=O)C2=C([C@H](O[Si](C)(C)C(C)(C)C)C[C@@]3(C)[C@H]2CCC32OCCO2)[C@@]1(C)[C@@H](COC)OC(C)=O.
What is the InChIKey of [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate?
The InChIKey is RZQKHWKKKRPKRT-IZJNBZOMSA-N. The full InChI is InChI=1S/C31H48O8Si/c1-11-12-21-26(33)27(34)24-20-13-14-31(36-15-16-37-31)29(20,6)17-22(39-40(9,10)28(3,4)5)25(24)30(21,7)23(18-35-8)38-19(2)32/h11,20-23H,1,12-18H2,2-10H3/t20-,21+,22+,23+,29-,30+/m0/s1.
What are the key properties of [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate?
[(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate has a molecular weight of 576.80 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,5R,6S,7S,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-8,9-dioxo-7-prop-2-enylspiro[1,2,4,5,7,9b-hexahydrocyclopenta[a]naphthalene-3,2'-1,3-dioxolane]-6-yl]-2-methoxyethyl] acetate is sourced from PubChem (CID 11296127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).