(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol

C17H32O4Si — CID 11336424

IUPAC(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol
SMILESCC(C)=CC(O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C17H32O4Si/c1-10(2)8-12(18)11-9-13(15-16(20-15)14(11)19)21-22(6,7)17(3,4)5/h8,11-16,18-19H,9H2,1-7H3/t11-,12?,13+,14-,15-,16+/m1/s1
InChIKeyLAOASRRCRDJQDE-PVQSUZNLSA-N
MW328.53 g/mol
LogP2.85
Rot. Bonds4

About (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol

(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol (PubChem CID 11336424) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol
PubChem CID11336424
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol
SMILESCC(C)=CC(O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O
InChIInChI=1S/C17H32O4Si/c1-10(2)8-12(18)11-9-13(15-16(20-15)14(11)19)21-22(6,7)17(3,4)5/h8,11-16,18-19H,9H2,1-7H3/t11-,12?,13+,14-,15-,16+/m1/s1
InChIKeyLAOASRRCRDJQDE-PVQSUZNLSA-N
XLogP2.85
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
1-[(1S,2S,3R,5S,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-oxabicyclo[4.1.0]heptan-3-yl]-3-methylbut-3-en-1-one
CID 10765587
cis-(3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 91867100
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-ol
CID 69230457
(1R,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-ol
CID 101083262
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
cis-(1R,3S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexane-1,3-diol
CID 11791488
4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxolane-2,3-diol
CID 20612986
2-bromo-6-[(1S,2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(2-methylprop-1-enyl)cyclopentyl]phenol
CID 11583027
(2R,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(dimethylamino)-6-methyloxan-2-ol
CID 16657977
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The IUPAC name of (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol (CID 11336424) is (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol.
What is the SMILES notation for (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The canonical SMILES for (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol is CC(C)=CC(O)[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[C@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The InChIKey is LAOASRRCRDJQDE-PVQSUZNLSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-10(2)8-12(18)11-9-13(15-16(20-15)14(11)19)21-22(6,7)17(3,4)5/h8,11-16,18-19H,9H2,1-7H3/t11-,12?,13+,14-,15-,16+/m1/s1.
What are the key properties of (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
(1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol has a molecular weight of 328.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-ol is sourced from PubChem (CID 11336424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).