(6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

C36H44O8 — CID 90788540

IUPAC(6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCC1OC2OC(C)[C@H](OCc3ccccc3)[C@H](O[C@@H]3OC(C)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3C)C2O1
InChIInChI=1S/C36H44O8/c1-23-30(37-20-27-14-8-5-9-15-27)31(38-21-28-16-10-6-11-17-28)24(2)40-35(23)44-33-32(39-22-29-18-12-7-13-19-29)25(3)41-36-34(33)42-26(4)43-36/h5-19,23-26,30-36H,20-22H2,1-4H3/t23?,24?,25?,26?,30-,31+,32+,33+,34?,35+,36?/m1/s1
InChIKeyQACYDJUUTBLNIW-FXZBBMNASA-N
MW604.74 g/mol
LogP6.01
Rot. Bonds11

About (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

(6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 90788540) has the molecular formula C36H44O8 and a molecular weight of 604.74 g/mol. Its IUPAC name is (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
PubChem CID90788540
Molecular FormulaC36H44O8
Molecular Weight604.74 g/mol
Exact Mass604.30
IUPAC Name(6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCC1OC2OC(C)[C@H](OCc3ccccc3)[C@H](O[C@@H]3OC(C)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3C)C2O1
InChIInChI=1S/C36H44O8/c1-23-30(37-20-27-14-8-5-9-15-27)31(38-21-28-16-10-6-11-17-28)24(2)40-35(23)44-33-32(39-22-29-18-12-7-13-19-29)25(3)41-36-34(33)42-26(4)43-36/h5-19,23-26,30-36H,20-22H2,1-4H3/t23?,24?,25?,26?,30-,31+,32+,33+,34?,35+,36?/m1/s1
InChIKeyQACYDJUUTBLNIW-FXZBBMNASA-N
XLogP6.01
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
[(4S,5S)-4-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 70841927
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
CID 134936663
(3S,5S)-3,6-dimethyl-4-[(2S,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-ol
CID 59491253
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(2S,3R,4R,5S,6S)-3,4-dimethoxy-2-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxane
CID 10259312
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 90788540) is (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is CC1OC2OC(C)[C@H](OCc3ccccc3)[C@H](O[C@@H]3OC(C)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3C)C2O1.
What is the InChIKey of (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is QACYDJUUTBLNIW-FXZBBMNASA-N. The full InChI is InChI=1S/C36H44O8/c1-23-30(37-20-27-14-8-5-9-15-27)31(38-21-28-16-10-6-11-17-28)24(2)40-35(23)44-33-32(39-22-29-18-12-7-13-19-29)25(3)41-36-34(33)42-26(4)43-36/h5-19,23-26,30-36H,20-22H2,1-4H3/t23?,24?,25?,26?,30-,31+,32+,33+,34?,35+,36?/m1/s1.
What are the key properties of (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
(6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 604.74 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 90788540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).