[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate

C29H30O5 — CID 11396973

IUPAC[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H30O5/c1-22(30)34-27-18-17-26(31-19-23-11-5-2-6-12-23)28(32-20-24-13-7-3-8-14-24)29(27)33-21-25-15-9-4-10-16-25/h2-18,26-29H,19-21H2,1H3/t26?,27-,28+,29+/m1/s1
InChIKeyKAVAATHSOIWFKJ-FDYVXIQZSA-N
MW458.55 g/mol
LogP5.24
Rot. Bonds10

About [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate

[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate (PubChem CID 11396973) has the molecular formula C29H30O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
PubChem CID11396973
Molecular FormulaC29H30O5
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H30O5/c1-22(30)34-27-18-17-26(31-19-23-11-5-2-6-12-23)28(32-20-24-13-7-3-8-14-24)29(27)33-21-25-15-9-4-10-16-25/h2-18,26-29H,19-21H2,1H3/t26?,27-,28+,29+/m1/s1
InChIKeyKAVAATHSOIWFKJ-FDYVXIQZSA-N
XLogP5.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
ethyl (1S,4S,5R,6R)-4,6-diacetyloxy-5-phenylmethoxycyclohex-2-ene-1-carboxylate
CID 102125512
[(1R,4Z,6R,7S,8S)-6,7,8-tris(phenylmethoxy)cyclooct-4-en-1-yl] acetate
CID 10844304
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate (CID 11396973) is [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CC(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate?
The InChIKey is KAVAATHSOIWFKJ-FDYVXIQZSA-N. The full InChI is InChI=1S/C29H30O5/c1-22(30)34-27-18-17-26(31-19-23-11-5-2-6-12-23)28(32-20-24-13-7-3-8-14-24)29(27)33-21-25-15-9-4-10-16-25/h2-18,26-29H,19-21H2,1H3/t26?,27-,28+,29+/m1/s1.
What are the key properties of [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate?
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate has a molecular weight of 458.55 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11396973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).