1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol

C20H38O5Si — CID 134930956

IUPAC1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol
SMILESCC(O)C[C@@H]1OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C20H38O5Si/c1-14(21)12-15-17-18(24-20(23-17)10-8-7-9-11-20)16(13-22-15)25-26(5,6)19(2,3)4/h14-18,21H,7-13H2,1-6H3/t14?,15-,16-,17-,18+/m0/s1
InChIKeyBHFFOKUAWLNZFD-VFGIFXOCSA-N
MW386.61 g/mol
LogP3.99
Rot. Bonds4

About 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol

1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol (PubChem CID 134930956) has the molecular formula C20H38O5Si and a molecular weight of 386.61 g/mol. Its IUPAC name is 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol
PubChem CID134930956
Molecular FormulaC20H38O5Si
Molecular Weight386.61 g/mol
Exact Mass386.25
IUPAC Name1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol
SMILESCC(O)C[C@@H]1OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]21
InChIInChI=1S/C20H38O5Si/c1-14(21)12-15-17-18(24-20(23-17)10-8-7-9-11-20)16(13-22-15)25-26(5,6)19(2,3)4/h14-18,21H,7-13H2,1-6H3/t14?,15-,16-,17-,18+/m0/s1
InChIKeyBHFFOKUAWLNZFD-VFGIFXOCSA-N
XLogP3.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol?
The IUPAC name of 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol (CID 134930956) is 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol.
What is the SMILES notation for 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol?
The canonical SMILES for 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol is CC(O)C[C@@H]1OC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]21.
What is the InChIKey of 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol?
The InChIKey is BHFFOKUAWLNZFD-VFGIFXOCSA-N. The full InChI is InChI=1S/C20H38O5Si/c1-14(21)12-15-17-18(24-20(23-17)10-8-7-9-11-20)16(13-22-15)25-26(5,6)19(2,3)4/h14-18,21H,7-13H2,1-6H3/t14?,15-,16-,17-,18+/m0/s1.
What are the key properties of 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol?
1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol has a molecular weight of 386.61 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]propan-2-ol is sourced from PubChem (CID 134930956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).