(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol

C17H32O4Si — CID 123678012

IUPAC(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)CC=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-16(2,3)22(6,7)21-13-11-9-8-10-12(18)14-15(13)20-17(4,5)19-14/h8-9,12-15,18H,10-11H2,1-7H3/t12-,13-,14-,15-/m0/s1
InChIKeyBXFXWPAKBQTHIO-AJNGGQMLSA-N
MW328.53 g/mol
LogP3.61
Rot. Bonds2

About (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol

(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol (PubChem CID 123678012) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol.

Molecular Properties

Compound Name(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol
PubChem CID123678012
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)CC=CC[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O4Si/c1-16(2,3)22(6,7)21-13-11-9-8-10-12(18)14-15(13)20-17(4,5)19-14/h8-9,12-15,18H,10-11H2,1-7H3/t12-,13-,14-,15-/m0/s1
InChIKeyBXFXWPAKBQTHIO-AJNGGQMLSA-N
XLogP3.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol with MolForge

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Related Compounds

(2R)-6-methyl-1-[2-[(Z,5S)-5-tri(propan-2-yl)silyloxyhept-3-enyl]-1,3-dioxolan-2-yl]hept-5-en-2-ol
CID 5471932
[(4S,5S)-5-[(Z,5S)-5-[tert-butyl(dimethyl)silyl]oxytetradec-6-en-1,3-diynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24777981
[(E,2R)-7-[(4S,5S)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 44515760
1-[(4S,5S)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841869
1-[(4S,5R)-5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxypentyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 134841998
[(4S)-5-[(Z,5S)-5-[tert-butyl(dimethyl)silyl]oxytetradec-6-en-1,3-diynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134974568
[(2R,3aS,5R,7Z,9aS)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-3,3a,5,6,9,9a-hexahydro-2H-furo[3,2-b]oxocin-2-yl]methanol
CID 138963584
(4S,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)dodec-1-en-4-ol
CID 138967169
2-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 138968266
(1R)-1-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-3-en-1-ol
CID 11047426
(4R,5R,6R,7S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-bis(methoxymethoxy)undec-1-en-4-ol
CID 11407516
(1S)-1-[(2S,3R,5R,6R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-3-en-1-ol
CID 101153651

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol?
The IUPAC name of (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol (CID 123678012) is (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol.
What is the SMILES notation for (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol?
The canonical SMILES for (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)CC=CC[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol?
The InChIKey is BXFXWPAKBQTHIO-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-16(2,3)22(6,7)21-13-11-9-8-10-12(18)14-15(13)20-17(4,5)19-14/h8-9,12-15,18H,10-11H2,1-7H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol?
(3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol has a molecular weight of 328.53 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9S,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-9-ol is sourced from PubChem (CID 123678012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).