[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate

C21H28O6 — CID 10317396

IUPAC[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@H]1CC2C(C)(COCc3ccccc3)[C@]2(O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C21H28O6/c1-13-17(26-14(2)22)10-18-20(4,21(18,24)19(13)27-15(3)23)12-25-11-16-8-6-5-7-9-16/h5-9,13,17-19,24H,10-12H2,1-4H3/t13-,17-,18?,19+,20?,21+/m0/s1
InChIKeyZTNXXJGRSPFVIB-WEWVIKLBSA-N
MW376.45 g/mol
LogP2.47
Rot. Bonds6

About [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate

[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 10317396) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
PubChem CID10317396
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate
SMILESCC(=O)O[C@H]1CC2C(C)(COCc3ccccc3)[C@]2(O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C21H28O6/c1-13-17(26-14(2)22)10-18-20(4,21(18,24)19(13)27-15(3)23)12-25-11-16-8-6-5-7-9-16/h5-9,13,17-19,24H,10-12H2,1-4H3/t13-,17-,18?,19+,20?,21+/m0/s1
InChIKeyZTNXXJGRSPFVIB-WEWVIKLBSA-N
XLogP2.47
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate with MolForge

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Related Compounds

[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
[(1R,2S,3R)-2-(hydroxymethyl)-3-(phenylmethoxymethyl)cyclobutyl] acetate
CID 102074208
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
CID 123841413
CID 123841413
[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90441555
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
[5-acetyloxy-6a-(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
CID 139879922
[(3S,4R,5R,6S)-6-[dimethyl(phenyl)silyl]-5-hydroxy-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] acetate
CID 10427755
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate (CID 10317396) is [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate is CC(=O)O[C@H]1CC2C(C)(COCc3ccccc3)[C@]2(O)[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is ZTNXXJGRSPFVIB-WEWVIKLBSA-N. The full InChI is InChI=1S/C21H28O6/c1-13-17(26-14(2)22)10-18-20(4,21(18,24)19(13)27-15(3)23)12-25-11-16-8-6-5-7-9-16/h5-9,13,17-19,24H,10-12H2,1-4H3/t13-,17-,18?,19+,20?,21+/m0/s1.
What are the key properties of [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate?
[(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 376.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-5-acetyloxy-6-hydroxy-4,7-dimethyl-7-(phenylmethoxymethyl)-3-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 10317396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).