(1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one

C26H42O4Si — CID 10388893

IUPAC(1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC34OCCO4)[C@H]12
InChIInChI=1S/C26H42O4Si/c1-17(2)19-10-11-25(6)22(27)16-21-20(23(19)25)15-18(30-31(7,8)24(3,4)5)9-12-26(21)28-13-14-29-26/h15-19,23H,9-14H2,1-8H3/t18-,19+,23-,25+/m0/s1
InChIKeyAKYLIGQQDIKEGZ-DDOGDFNNSA-N
MW446.70 g/mol
LogP6.04
Rot. Bonds3

About (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one

(1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one (PubChem CID 10388893) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one.

Molecular Properties

Compound Name(1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
PubChem CID10388893
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Name(1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
SMILESCC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC34OCCO4)[C@H]12
InChIInChI=1S/C26H42O4Si/c1-17(2)19-10-11-25(6)22(27)16-21-20(23(19)25)15-18(30-31(7,8)24(3,4)5)9-12-26(21)28-13-14-29-26/h15-19,23H,9-14H2,1-8H3/t18-,19+,23-,25+/m0/s1
InChIKeyAKYLIGQQDIKEGZ-DDOGDFNNSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one with MolForge

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Related Compounds

2'-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
CID 58952615
2'-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
CID 72473287
(1'R,3'aS,9'S,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
CID 10246193
(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
CID 10358408
(1'R,3'aS,9'R,10'bS)-9'-hydroxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
CID 10382112
(1R,3aS,10bS)-3a-methyl-1-propan-2-ylspiro[1,2,3,7,8,10b-hexahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4,9-dione
CID 11078035
(6R,7R)-3-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-1-enyl]-7-[2-(1,3-dioxolan-2-yl)ethyl]-6,7-dimethyl-1,3,5,6-tetrahydro-2-benzofuran-4-one
CID 11282996

Frequently Asked Questions

What is the IUPAC name of (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The IUPAC name of (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one (CID 10388893) is (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one.
What is the SMILES notation for (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The canonical SMILES for (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one is CC(C)[C@H]1CC[C@]2(C)C(=O)C=C3C(=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC34OCCO4)[C@H]12.
What is the InChIKey of (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
The InChIKey is AKYLIGQQDIKEGZ-DDOGDFNNSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-17(2)19-10-11-25(6)22(27)16-21-20(23(19)25)15-18(30-31(7,8)24(3,4)5)9-12-26(21)28-13-14-29-26/h15-19,23H,9-14H2,1-8H3/t18-,19+,23-,25+/m0/s1.
What are the key properties of (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one?
(1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one has a molecular weight of 446.70 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'aS,9'S,10'bS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,9,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one is sourced from PubChem (CID 10388893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).