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

C24H30O6 — CID 71812483

IUPAC(3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCCOC1(C)O[C@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H30O6/c1-4-27-24(3)29-22-21(26-16-19-13-9-6-10-14-19)20(17(2)28-23(22)30-24)25-15-18-11-7-5-8-12-18/h5-14,17,20-23H,4,15-16H2,1-3H3/t17-,20-,21+,22+,23+,24?/m0/s1
InChIKeyJAIGKNCEEDGQDH-IFLHPWEWSA-N
MW414.50 g/mol
LogP4.03
Rot. Bonds8

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

(3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 71812483) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
PubChem CID71812483
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESCCOC1(C)O[C@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H30O6/c1-4-27-24(3)29-22-21(26-16-19-13-9-6-10-14-19)20(17(2)28-23(22)30-24)25-15-18-11-7-5-8-12-18/h5-14,17,20-23H,4,15-16H2,1-3H3/t17-,20-,21+,22+,23+,24?/m0/s1
InChIKeyJAIGKNCEEDGQDH-IFLHPWEWSA-N
XLogP4.03
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(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
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
CID 134936663
(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
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(2S,3R,4S,5R,6R)-2-ethylsulfanyl-6-methyl-3,5-bis(phenylmethoxy)oxan-4-amine
CID 24827705
(2S,3R,4R,5S,6S)-2-ethylsulfanyl-3-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 101480240
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
[(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
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 71812483) is (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is CCOC1(C)O[C@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is JAIGKNCEEDGQDH-IFLHPWEWSA-N. The full InChI is InChI=1S/C24H30O6/c1-4-27-24(3)29-22-21(26-16-19-13-9-6-10-14-19)20(17(2)28-23(22)30-24)25-15-18-11-7-5-8-12-18/h5-14,17,20-23H,4,15-16H2,1-3H3/t17-,20-,21+,22+,23+,24?/m0/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
(3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 414.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 71812483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).