(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol

C23H28O6 — CID 10715972

IUPAC(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H]2OCc1ccccc1
InChIInChI=1S/C23H28O6/c1-23(2)28-21-19(26-13-15-9-5-3-6-10-15)17(24)18(25)20(22(21)29-23)27-14-16-11-7-4-8-12-16/h3-12,17-22,24-25H,13-14H2,1-2H3/t17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyWJLMSHJIYVKTDR-DRGMGAIOSA-N
MW400.47 g/mol
LogP2.41
Rot. Bonds6

About (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol

(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol (PubChem CID 10715972) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
PubChem CID10715972
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
SMILESCC1(C)O[C@H]2[C@H](O1)[C@H](OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H]2OCc1ccccc1
InChIInChI=1S/C23H28O6/c1-23(2)28-21-19(26-13-15-9-5-3-6-10-15)17(24)18(25)20(22(21)29-23)27-14-16-11-7-4-8-12-16/h3-12,17-22,24-25H,13-14H2,1-2H3/t17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyWJLMSHJIYVKTDR-DRGMGAIOSA-N
XLogP2.41
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol with MolForge

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Launch Full Analysis

Related Compounds

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CID 14409479
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
CID 11740029
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831
(3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 158927291
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
The IUPAC name of (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol (CID 10715972) is (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol.
What is the SMILES notation for (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
The canonical SMILES for (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol is CC1(C)O[C@H]2[C@H](O1)[C@H](OCc1ccccc1)[C@@H](O)[C@@H](O)[C@H]2OCc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
The InChIKey is WJLMSHJIYVKTDR-DRGMGAIOSA-N. The full InChI is InChI=1S/C23H28O6/c1-23(2)28-21-19(26-13-15-9-5-3-6-10-15)17(24)18(25)20(22(21)29-23)27-14-16-11-7-4-8-12-16/h3-12,17-22,24-25H,13-14H2,1-2H3/t17-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol?
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol has a molecular weight of 400.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol is sourced from PubChem (CID 10715972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).