[(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol

C31H36O5 — CID 146029822

IUPAC[(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol
SMILESOC[C@H]1CC2[C@H](C1)OC(COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C31H36O5/c32-18-26-16-27-28(17-26)36-29(22-33-19-23-10-4-1-5-11-23)31(35-21-25-14-8-3-9-15-25)30(27)34-20-24-12-6-2-7-13-24/h1-15,26-32H,16-22H2/t26-,27?,28-,29?,30+,31-/m0/s1
InChIKeyYCNJACFXOCFCGH-QIBBPDAQSA-N
MW488.62 g/mol
LogP5.16
Rot. Bonds11

About [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol

[(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol (PubChem CID 146029822) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol.

Molecular Properties

Compound Name[(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol
PubChem CID146029822
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name[(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol
SMILESOC[C@H]1CC2[C@H](C1)OC(COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C31H36O5/c32-18-26-16-27-28(17-26)36-29(22-33-19-23-10-4-1-5-11-23)31(35-21-25-14-8-3-9-15-25)30(27)34-20-24-12-6-2-7-13-24/h1-15,26-32H,16-22H2/t26-,27?,28-,29?,30+,31-/m0/s1
InChIKeyYCNJACFXOCFCGH-QIBBPDAQSA-N
XLogP5.16
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol with MolForge

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Related Compounds

(1S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
CID 15318553
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol?
The IUPAC name of [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol (CID 146029822) is [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol.
What is the SMILES notation for [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol?
The canonical SMILES for [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol is OC[C@H]1CC2[C@H](C1)OC(COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol?
The InChIKey is YCNJACFXOCFCGH-QIBBPDAQSA-N. The full InChI is InChI=1S/C31H36O5/c32-18-26-16-27-28(17-26)36-29(22-33-19-23-10-4-1-5-11-23)31(35-21-25-14-8-3-9-15-25)30(27)34-20-24-12-6-2-7-13-24/h1-15,26-32H,16-22H2/t26-,27?,28-,29?,30+,31-/m0/s1.
What are the key properties of [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol?
[(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol has a molecular weight of 488.62 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S,7aS)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-yl]methanol is sourced from PubChem (CID 146029822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).