(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol

C20H30O7 — CID 71500285

IUPAC(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol
SMILESCO[C@@]1(C)O[C@@H]2[C@H](CO)C[C@H](OCc3ccccc3)[C@@H](O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H30O7/c1-19(23-3)20(2,24-4)27-18-16(22)15(10-14(11-21)17(18)26-19)25-12-13-8-6-5-7-9-13/h5-9,14-18,21-22H,10-12H2,1-4H3/t14-,15-,16+,17+,18+,19-,20-/m0/s1
InChIKeyWVXZOLQMSSYWHZ-UQEPQNNOSA-N
MW382.45 g/mol
LogP1.45
Rot. Bonds6

About (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol

(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol (PubChem CID 71500285) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol.

Molecular Properties

Compound Name(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol
PubChem CID71500285
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol
SMILESCO[C@@]1(C)O[C@@H]2[C@H](CO)C[C@H](OCc3ccccc3)[C@@H](O)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C20H30O7/c1-19(23-3)20(2,24-4)27-18-16(22)15(10-14(11-21)17(18)26-19)25-12-13-8-6-5-7-9-13/h5-9,14-18,21-22H,10-12H2,1-4H3/t14-,15-,16+,17+,18+,19-,20-/m0/s1
InChIKeyWVXZOLQMSSYWHZ-UQEPQNNOSA-N
XLogP1.45
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol with MolForge

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Related Compounds

(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341
(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
(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
[(1S,2S,3R,4S)-2,3,4-tris(phenylmethoxy)cyclopentyl]methanol
CID 23245876
(2S,3S,4aR,6S,9R,9aS)-2,3-dimethoxy-2,3-dimethyl-9-phenylmethoxy-6-(phenylmethoxymethyl)-4a,5,6,8,9,9a-hexahydrothiepino[4,5-b][1,4]dioxine
CID 102592216
(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,2S,3R,4R,6R)-4-methyl-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 10569320
(1R,6R)-1,3,3-trimethyl-5-phenylmethoxybicyclo[4.1.0]heptane
CID 10966767
[(1R,2R,3R,4R,5R)-2,5-bis(phenylmethoxy)-3,4-di(propan-2-yloxy)cyclohexyl]methanol
CID 101023558
(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,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
(2S,3S,4aS,8R,8aR)-6-bromo-2,3-dimethoxy-2,3-dimethyl-8-phenylmethoxy-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 12987032

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol?
The IUPAC name of (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol (CID 71500285) is (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol.
What is the SMILES notation for (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol?
The canonical SMILES for (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol is CO[C@@]1(C)O[C@@H]2[C@H](CO)C[C@H](OCc3ccccc3)[C@@H](O)[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol?
The InChIKey is WVXZOLQMSSYWHZ-UQEPQNNOSA-N. The full InChI is InChI=1S/C20H30O7/c1-19(23-3)20(2,24-4)27-18-16(22)15(10-14(11-21)17(18)26-19)25-12-13-8-6-5-7-9-13/h5-9,14-18,21-22H,10-12H2,1-4H3/t14-,15-,16+,17+,18+,19-,20-/m0/s1.
What are the key properties of (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol?
(2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol has a molecular weight of 382.45 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5R,6S,8S,8aR)-8-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-6-phenylmethoxy-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxin-5-ol is sourced from PubChem (CID 71500285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).