(3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol

C19H36O5Si — CID 11046961

IUPAC(3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol
SMILESCC(C)[Si](O[C@H]1[C@H](O)[C@@H](O)C=C[C@H]2OC(C)(C)O[C@H]12)(C(C)C)C(C)C
InChIInChI=1S/C19H36O5Si/c1-11(2)25(12(3)4,13(5)6)24-18-16(21)14(20)9-10-15-17(18)23-19(7,8)22-15/h9-18,20-21H,1-8H3/t14-,15+,16+,17-,18-/m0/s1
InChIKeyHQNTYZMMYWDKNX-PNKHAZJDSA-N
MW372.58 g/mol
LogP3.36
Rot. Bonds5

About (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol

(3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol (PubChem CID 11046961) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol.

Molecular Properties

Compound Name(3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol
PubChem CID11046961
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Name(3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol
SMILESCC(C)[Si](O[C@H]1[C@H](O)[C@@H](O)C=C[C@H]2OC(C)(C)O[C@H]12)(C(C)C)C(C)C
InChIInChI=1S/C19H36O5Si/c1-11(2)25(12(3)4,13(5)6)24-18-16(21)14(20)9-10-15-17(18)23-19(7,8)22-15/h9-18,20-21H,1-8H3/t14-,15+,16+,17-,18-/m0/s1
InChIKeyHQNTYZMMYWDKNX-PNKHAZJDSA-N
XLogP3.36
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol?
The IUPAC name of (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol (CID 11046961) is (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol.
What is the SMILES notation for (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol?
The canonical SMILES for (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol is CC(C)[Si](O[C@H]1[C@H](O)[C@@H](O)C=C[C@H]2OC(C)(C)O[C@H]12)(C(C)C)C(C)C.
What is the InChIKey of (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol?
The InChIKey is HQNTYZMMYWDKNX-PNKHAZJDSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-11(2)25(12(3)4,13(5)6)24-18-16(21)14(20)9-10-15-17(18)23-19(7,8)22-15/h9-18,20-21H,1-8H3/t14-,15+,16+,17-,18-/m0/s1.
What are the key properties of (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol?
(3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol has a molecular weight of 372.58 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6S,8aR)-2,2-dimethyl-4-tri(propan-2-yl)silyloxy-4,5,6,8a-tetrahydro-3aH-cyclohepta[d][1,3]dioxole-5,6-diol is sourced from PubChem (CID 11046961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).