[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid

C26H35NO6Si — CID 174220116

IUPAC[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)O)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H35NO6Si/c1-25(2,3)34(18-12-8-6-9-13-18,19-14-10-7-11-15-19)31-17-21-23-22(32-26(4,5)33-23)20(16-30-21)27-24(28)29/h6-15,20-23,27H,16-17H2,1-5H3,(H,28,29)/t20-,21+,22+,23-/m0/s1
InChIKeyVXRIRBQQEZMFOX-AFXVXQJMSA-N
MW485.65 g/mol
LogP3.12
Rot. Bonds6

About [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid

[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid (PubChem CID 174220116) has the molecular formula C26H35NO6Si and a molecular weight of 485.65 g/mol. Its IUPAC name is [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
PubChem CID174220116
Molecular FormulaC26H35NO6Si
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)O)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H35NO6Si/c1-25(2,3)34(18-12-8-6-9-13-18,19-14-10-7-11-15-19)31-17-21-23-22(32-26(4,5)33-23)20(16-30-21)27-24(28)29/h6-15,20-23,27H,16-17H2,1-5H3,(H,28,29)/t20-,21+,22+,23-/m0/s1
InChIKeyVXRIRBQQEZMFOX-AFXVXQJMSA-N
XLogP3.12
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
The IUPAC name of [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid (CID 174220116) is [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid.
What is the SMILES notation for [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
The canonical SMILES for [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](NC(=O)O)CO[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
The InChIKey is VXRIRBQQEZMFOX-AFXVXQJMSA-N. The full InChI is InChI=1S/C26H35NO6Si/c1-25(2,3)34(18-12-8-6-9-13-18,19-14-10-7-11-15-19)31-17-21-23-22(32-26(4,5)33-23)20(16-30-21)27-24(28)29/h6-15,20-23,27H,16-17H2,1-5H3,(H,28,29)/t20-,21+,22+,23-/m0/s1.
What are the key properties of [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid?
[(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid has a molecular weight of 485.65 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]carbamic acid is sourced from PubChem (CID 174220116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).