(2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one

C24H28O6 — CID 135067012

IUPAC(2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one
SMILESCOC[C@H]1O[C@@H]2CCC(=O)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C24H28O6/c1-26-16-20-22(27-14-17-8-4-2-5-9-17)24(28-15-18-10-6-3-7-11-18)23-19(29-20)12-13-21(25)30-23/h2-11,19-20,22-24H,12-16H2,1H3/t19-,20-,22-,23-,24+/m1/s1
InChIKeyIHNWUYPLDZDCFL-UOHRICOVSA-N
MW412.48 g/mol
LogP3.28
Rot. Bonds8

About (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one

(2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one (PubChem CID 135067012) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one.

Molecular Properties

Compound Name(2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one
PubChem CID135067012
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one
SMILESCOC[C@H]1O[C@@H]2CCC(=O)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C24H28O6/c1-26-16-20-22(27-14-17-8-4-2-5-9-17)24(28-15-18-10-6-3-7-11-18)23-19(29-20)12-13-21(25)30-23/h2-11,19-20,22-24H,12-16H2,1H3/t19-,20-,22-,23-,24+/m1/s1
InChIKeyIHNWUYPLDZDCFL-UOHRICOVSA-N
XLogP3.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one?
The IUPAC name of (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one (CID 135067012) is (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one.
What is the SMILES notation for (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one?
The canonical SMILES for (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one is COC[C@H]1O[C@@H]2CCC(=O)O[C@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one?
The InChIKey is IHNWUYPLDZDCFL-UOHRICOVSA-N. The full InChI is InChI=1S/C24H28O6/c1-26-16-20-22(27-14-17-8-4-2-5-9-17)24(28-15-18-10-6-3-7-11-18)23-19(29-20)12-13-21(25)30-23/h2-11,19-20,22-24H,12-16H2,1H3/t19-,20-,22-,23-,24+/m1/s1.
What are the key properties of (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one?
(2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one has a molecular weight of 412.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aR,8aR)-2-(methoxymethyl)-3,4-bis(phenylmethoxy)-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-one is sourced from PubChem (CID 135067012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).