[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane

C54H70Cl2O15 — CID 160684470

About [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane (PubChem CID 160684470) has the molecular formula C54H70Cl2O15 and a molecular weight of 1030.04 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane
• PubChem CID: 160684470
• Molecular Formula: C54H70Cl2O15
• Molecular Weight: 1030.04 g/mol
• Exact Mass: 1028.41
• IUPAC Name: [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane
• SMILES: C1CCOC1.CCOc1ccc(Cc2cc(C3(OC)O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
• InChI: InChI=1S/C28H35ClO7.C22H27ClO7.C4H8O/c1-7-25-17(3)26(34-18(4)30)27(35-19(5)31)28(32-6,36-25)22-11-14-24(29)21(16-22)15-20-9-12-23(13-10-20)33-8-2;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-4-5-3-1/h9-14,16-17,25-27H,7-8,15H2,1-6H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;1-4H2/t17-,25-,26+,27-,28?;18-,19-,20+,21-,22?;/m11./s1
• InChIKey: ROOPVVRLOSYQSI-ZPTHFACOSA-N
• XLogP: 7.84
• TPSA: 198.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.04
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane?

The IUPAC name of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane (CID 160684470) is [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane.

What is the SMILES notation for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane?

The canonical SMILES for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane is C1CCOC1.CCOc1ccc(Cc2cc(C3(OC)O[C@H](CC)[C@@H](C)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1.CCOc1ccc(Cc2cc(C3(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.

What is the InChIKey of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane?

The InChIKey is ROOPVVRLOSYQSI-ZPTHFACOSA-N. The full InChI is InChI=1S/C28H35ClO7.C22H27ClO7.C4H8O/c1-7-25-17(3)26(34-18(4)30)27(35-19(5)31)28(32-6,36-25)22-11-14-24(29)21(16-22)15-20-9-12-23(13-10-20)33-8-2;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;1-2-4-5-3-1/h9-14,16-17,25-27H,7-8,15H2,1-6H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;1-4H2/t17-,25-,26+,27-,28?;18-,19-,20+,21-,22?;/m11./s1.

What are the key properties of [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane?

[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane has a molecular weight of 1030.04 g/mol, XLogP of 7.84, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane is sourced from PubChem (CID 160684470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).