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

C26H44O4Si — CID 10026697

IUPAC(1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol
SMILESCC(C)[C@H]1CC[C@]2(C)[C@H](O)C=C3C(=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC34OCCO4)[C@H]12
InChIInChI=1S/C26H44O4Si/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/h15-19,22-23,27H,9-14H2,1-8H3/t18-,19+,22+,23-,25+/m0/s1
InChIKeyIDYNAOLTLPOZNM-SPJYOYIGSA-N
MW448.72 g/mol
LogP5.83
Rot. Bonds3

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

(1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol (PubChem CID 10026697) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol.

Molecular Properties

Compound Name(1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol
PubChem CID10026697
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol
SMILESCC(C)[C@H]1CC[C@]2(C)[C@H](O)C=C3C(=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC34OCCO4)[C@H]12
InChIInChI=1S/C26H44O4Si/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/h15-19,22-23,27H,9-14H2,1-8H3/t18-,19+,22+,23-,25+/m0/s1
InChIKeyIDYNAOLTLPOZNM-SPJYOYIGSA-N
XLogP5.83
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
The IUPAC name of (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol (CID 10026697) is (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol.
What is the SMILES notation for (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
The canonical SMILES for (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol is CC(C)[C@H]1CC[C@]2(C)[C@H](O)C=C3C(=C[C@@H](O[Si](C)(C)C(C)(C)C)CCC34OCCO4)[C@H]12.
What is the InChIKey of (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
The InChIKey is IDYNAOLTLPOZNM-SPJYOYIGSA-N. The full InChI is InChI=1S/C26H44O4Si/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/h15-19,22-23,27H,9-14H2,1-8H3/t18-,19+,22+,23-,25+/m0/s1.
What are the key properties of (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol?
(1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol has a molecular weight of 448.72 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,9S,10bS)-9-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1-propan-2-ylspiro[1,2,3,4,7,8,9,10b-octahydrocyclohepta[e]indene-6,2'-1,3-dioxolane]-4-ol is sourced from PubChem (CID 10026697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).