tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate

C25H32O6 — CID 10884460

IUPACtert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12C3C(=O)[C@H](CC[C@]31OCc1ccccc1)[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H32O6/c1-22(2,3)31-21(27)25-18(17-14-28-23(4,5)30-17)16-11-12-24(25,20(25)19(16)26)29-13-15-9-7-6-8-10-15/h6-10,16-18,20H,11-14H2,1-5H3/t16-,17-,18-,20?,24+,25+/m1/s1
InChIKeyVCKXROVADCBZOX-SPEDXVQMSA-N
MW428.53 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate

tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate (PubChem CID 10884460) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate
PubChem CID10884460
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Nametert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12C3C(=O)[C@H](CC[C@]31OCc1ccccc1)[C@@H]2[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H32O6/c1-22(2,3)31-21(27)25-18(17-14-28-23(4,5)30-17)16-11-12-24(25,20(25)19(16)26)29-13-15-9-7-6-8-10-15/h6-10,16-18,20H,11-14H2,1-5H3/t16-,17-,18-,20?,24+,25+/m1/s1
InChIKeyVCKXROVADCBZOX-SPEDXVQMSA-N
XLogP3.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate?
The IUPAC name of tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate (CID 10884460) is tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate is CC(C)(C)OC(=O)[C@]12C3C(=O)[C@H](CC[C@]31OCc1ccccc1)[C@@H]2[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate?
The InChIKey is VCKXROVADCBZOX-SPEDXVQMSA-N. The full InChI is InChI=1S/C25H32O6/c1-22(2,3)31-21(27)25-18(17-14-28-23(4,5)30-17)16-11-12-24(25,20(25)19(16)26)29-13-15-9-7-6-8-10-15/h6-10,16-18,20H,11-14H2,1-5H3/t16-,17-,18-,20?,24+,25+/m1/s1.
What are the key properties of tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate?
tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,5R,8S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-oxo-2-phenylmethoxytricyclo[3.2.1.02,7]octane-1-carboxylate is sourced from PubChem (CID 10884460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).