(2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

C30H31Cl3O7 — CID 124746957

IUPAC(2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCO[C@]1(C)O[C@@H]2O[C@H](COCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@H]2O1
InChIInChI=1S/C30H31Cl3O7/c1-30(34-2)39-28-27(37-17-21-7-13-24(33)14-8-21)26(36-16-20-5-11-23(32)12-6-20)25(38-29(28)40-30)18-35-15-19-3-9-22(31)10-4-19/h3-14,25-29H,15-18H2,1-2H3/t25-,26+,27-,28-,29+,30+/m1/s1
InChIKeyOQCBMIBQRLNIFF-KWKLTRBOSA-N
MW609.93 g/mol
LogP6.79
Rot. Bonds11

About (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

(2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 124746957) has the molecular formula C30H31Cl3O7 and a molecular weight of 609.93 g/mol. Its IUPAC name is (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
PubChem CID124746957
Molecular FormulaC30H31Cl3O7
Molecular Weight609.93 g/mol
Exact Mass608.11
IUPAC Name(2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCO[C@]1(C)O[C@@H]2O[C@H](COCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@H]2O1
InChIInChI=1S/C30H31Cl3O7/c1-30(34-2)39-28-27(37-17-21-7-13-24(33)14-8-21)26(36-16-20-5-11-23(32)12-6-20)25(38-29(28)40-30)18-35-15-19-3-9-22(31)10-4-19/h3-14,25-29H,15-18H2,1-2H3/t25-,26+,27-,28-,29+,30+/m1/s1
InChIKeyOQCBMIBQRLNIFF-KWKLTRBOSA-N
XLogP6.79
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.93
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran with MolForge

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Related Compounds

(3aR,5R,6S,7S,7aR)-2-methoxy-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 11092391
(1S,2S,6R,8R,9R)-8-[[(3aS,5R,6R,7S,7aS)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 102216834
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
[(2S,3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxyoxolan-3-yl]methanol
CID 11407687
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11104722
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11093967
1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone
CID 102127280
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5S,6R)-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris[(4-chlorophenyl)methoxy]-6-[(4-chlorophenyl)methoxymethyl]oxan-2-yl]oxyoxan-3-amine
CID 101090690
[(2S,3aR,5R,6R,7S,7aR)-2-[[(2R,3R,4R,5R)-5-[[(2S,3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-5-(acetyloxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102180543

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 124746957) is (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@H]2O1.
What is the InChIKey of (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is OQCBMIBQRLNIFF-KWKLTRBOSA-N. The full InChI is InChI=1S/C30H31Cl3O7/c1-30(34-2)39-28-27(37-17-21-7-13-24(33)14-8-21)26(36-16-20-5-11-23(32)12-6-20)25(38-29(28)40-30)18-35-15-19-3-9-22(31)10-4-19/h3-14,25-29H,15-18H2,1-2H3/t25-,26+,27-,28-,29+,30+/m1/s1.
What are the key properties of (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
(2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 609.93 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5R,6S,7R,7aR)-6,7-bis[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-2-methoxy-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 124746957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).