(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one

C18H30O4Si — CID 102587272

IUPAC(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one
SMILESC=C1/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C18H30O4Si/c1-12-10-9-11-13(22-23(7,8)17(2,3)4)15-16(14(12)19)21-18(5,6)20-15/h9-10,13,15-16H,1,11H2,2-8H3/b10-9-/t13-,15-,16+/m0/s1
InChIKeyNARWOQRZLTUFLF-LFAGTQEPSA-N
MW338.52 g/mol
LogP3.98
Rot. Bonds2

About (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one

(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one (PubChem CID 102587272) has the molecular formula C18H30O4Si and a molecular weight of 338.52 g/mol. Its IUPAC name is (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one
PubChem CID102587272
Molecular FormulaC18H30O4Si
Molecular Weight338.52 g/mol
Exact Mass338.19
IUPAC Name(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one
SMILESC=C1/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C18H30O4Si/c1-12-10-9-11-13(22-23(7,8)17(2,3)4)15-16(14(12)19)21-18(5,6)20-15/h9-10,13,15-16H,1,11H2,2-8H3/b10-9-/t13-,15-,16+/m0/s1
InChIKeyNARWOQRZLTUFLF-LFAGTQEPSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one with MolForge

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Related Compounds

1-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
CID 102587273
(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 102587274
(3aR,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-4-one
CID 139262759
(3aS,4R,8Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 10639860

Frequently Asked Questions

What is the IUPAC name of (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one (CID 102587272) is (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one is C=C1/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2C1=O.
What is the InChIKey of (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one?
The InChIKey is NARWOQRZLTUFLF-LFAGTQEPSA-N. The full InChI is InChI=1S/C18H30O4Si/c1-12-10-9-11-13(22-23(7,8)17(2,3)4)15-16(14(12)19)21-18(5,6)20-15/h9-10,13,15-16H,1,11H2,2-8H3/b10-9-/t13-,15-,16+/m0/s1.
What are the key properties of (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one?
(3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one has a molecular weight of 338.52 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6Z,9S,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-5-methylidene-3a,8,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-one is sourced from PubChem (CID 102587272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).