methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

C20H34O6Si — CID 10548909

IUPACmethyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-19(2,3)27(5,6)26-16-13(18(22)23-4)12-14-17(15(16)21)25-20(24-14)10-8-7-9-11-20/h12,14-17,21H,7-11H2,1-6H3/t14-,15-,16-,17-/m1/s1
InChIKeyLXDSYKLCCCPTTF-QBPKDAKJSA-N
MW398.57 g/mol
LogP3.30
Rot. Bonds3

About methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate

methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (PubChem CID 10548909) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
PubChem CID10548909
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Namemethyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
SMILESCOC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O6Si/c1-19(2,3)27(5,6)26-16-13(18(22)23-4)12-14-17(15(16)21)25-20(24-14)10-8-7-9-11-20/h12,14-17,21H,7-11H2,1-6H3/t14-,15-,16-,17-/m1/s1
InChIKeyLXDSYKLCCCPTTF-QBPKDAKJSA-N
XLogP3.30
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate with MolForge

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Related Compounds

Methyl (3aR,7R,7aS)-3a,6,7,7a-tetrahydro-7-hydroxy-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 9991354
3,4-O-Isopropylidene shikimic acid
CID 71430783
Ethyl 3,4-O-isopropylideneshikimate
CID 15667530
methyl 6-fluoro-7,7-dihydroxyspiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 53916874
Methyl 7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14293545
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10903993
methyl (3aS,6S,7R,7aR)-6-acetyloxy-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11277616
methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11289150
methyl (3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756814
3,4-o-Isopropylidene-shikimic acid
CID 25173541
ethyl (3aR,7S,7aS)-2,2-diethyl-7-hydroxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 45101604
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-6-hydroxyhex-2-enoate
CID 46189513

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The IUPAC name of methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate (CID 10548909) is methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The canonical SMILES for methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is COC(=O)C1=C[C@H]2OC3(CCCCC3)O[C@H]2[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
The InChIKey is LXDSYKLCCCPTTF-QBPKDAKJSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-19(2,3)27(5,6)26-16-13(18(22)23-4)12-14-17(15(16)21)25-20(24-14)10-8-7-9-11-20/h12,14-17,21H,7-11H2,1-6H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate?
methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate has a molecular weight of 398.57 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate is sourced from PubChem (CID 10548909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).