methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

C25H34O7 — CID 167058962

IUPACmethyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCOC(=O)CC1CC[C@@H]2OC(COCc3ccccc3)C3OC4(CCCCC4)OC3C2O1
InChIInChI=1S/C25H34O7/c1-27-21(26)14-18-10-11-19-22(29-18)24-23(31-25(32-24)12-6-3-7-13-25)20(30-19)16-28-15-17-8-4-2-5-9-17/h2,4-5,8-9,18-20,22-24H,3,6-7,10-16H2,1H3/t18?,19-,20?,22?,23?,24?/m0/s1
InChIKeyPHKZBVJUPYBBHN-PKHODADASA-N
MW446.54 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 167058962) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID167058962
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Namemethyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCOC(=O)CC1CC[C@@H]2OC(COCc3ccccc3)C3OC4(CCCCC4)OC3C2O1
InChIInChI=1S/C25H34O7/c1-27-21(26)14-18-10-11-19-22(29-18)24-23(31-25(32-24)12-6-3-7-13-25)20(30-19)16-28-15-17-8-4-2-5-9-17/h2,4-5,8-9,18-20,22-24H,3,6-7,10-16H2,1H3/t18?,19-,20?,22?,23?,24?/m0/s1
InChIKeyPHKZBVJUPYBBHN-PKHODADASA-N
XLogP3.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1S,2S,6S,7R,9S)-7-formylspiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 152875909
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
methyl 2-[(1S,2S,7S,9R,11S,13S)-10-oxo-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetate
CID 138659458
ethane;methyl 2-[7-[(2E)-9-methyl-4-oxodeca-2,9-dienyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 145181452
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
2-[(1S,2S,4R,7S,9S,10R,11R,13R)-10-hydroxy-11-(2-phenylmethoxyethyl)-3,8,12,14-tetraoxatetracyclo[9.2.1.02,7.09,13]tetradecan-4-yl]acetic acid
CID 175251584
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl (2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxane-2-carboxylate
CID 11331903
methyl 2-[(2R,3S,4R,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)-3-trimethylsilyloxolan-2-yl]acetate
CID 10361441

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The IUPAC name of methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 167058962) is methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.
What is the SMILES notation for methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The canonical SMILES for methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is COC(=O)CC1CC[C@@H]2OC(COCc3ccccc3)C3OC4(CCCCC4)OC3C2O1.
What is the InChIKey of methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is PHKZBVJUPYBBHN-PKHODADASA-N. The full InChI is InChI=1S/C25H34O7/c1-27-21(26)14-18-10-11-19-22(29-18)24-23(31-25(32-24)12-6-3-7-13-25)20(30-19)16-28-15-17-8-4-2-5-9-17/h2,4-5,8-9,18-20,22-24H,3,6-7,10-16H2,1H3/t18?,19-,20?,22?,23?,24?/m0/s1.
What are the key properties of methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate has a molecular weight of 446.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S)-7-(phenylmethoxymethyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is sourced from PubChem (CID 167058962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).