(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol

C23H28O5 — CID 146032402

IUPAC(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
SMILESCC1(C)OC2[C@H](C[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H28O5/c1-23(2)27-19-13-18(25-14-16-9-5-3-6-10-16)20(24)22(21(19)28-23)26-15-17-11-7-4-8-12-17/h3-12,18-22,24H,13-15H2,1-2H3/t18-,19-,20-,21?,22+/m0/s1
InChIKeyZBGITEDCKLLKDK-REGXASCXSA-N
MW384.47 g/mol
LogP3.44
Rot. Bonds6

About (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol

(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol (PubChem CID 146032402) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
PubChem CID146032402
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
SMILESCC1(C)OC2[C@H](C[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H28O5/c1-23(2)27-19-13-18(25-14-16-9-5-3-6-10-16)20(24)22(21(19)28-23)26-15-17-11-7-4-8-12-17/h3-12,18-22,24H,13-15H2,1-2H3/t18-,19-,20-,21?,22+/m0/s1
InChIKeyZBGITEDCKLLKDK-REGXASCXSA-N
XLogP3.44
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol with MolForge

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Related Compounds

(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
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(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
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(3aS,7S,8R,8aR)-2,2-dimethyl-8-phenylmethoxy-4,5,6,7,8,8a-hexahydro-3aH-[1,3]dioxolo[4,5-c]azepin-7-amine
CID 135012433
(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
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(1S,2R,3S,7S,8R,9R)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
CID 102157043
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol?
The IUPAC name of (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) is (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol?
The canonical SMILES for (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol is CC1(C)OC2[C@H](C[C@H](OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)O1.
What is the InChIKey of (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol?
The InChIKey is ZBGITEDCKLLKDK-REGXASCXSA-N. The full InChI is InChI=1S/C23H28O5/c1-23(2)27-19-13-18(25-14-16-9-5-3-6-10-16)20(24)22(21(19)28-23)26-15-17-11-7-4-8-12-17/h3-12,18-22,24H,13-15H2,1-2H3/t18-,19-,20-,21?,22+/m0/s1.
What are the key properties of (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol?
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol has a molecular weight of 384.47 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 146032402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).