(3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

C31H30O12 — CID 14412694

IUPAC(3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
SMILESCOC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H30O12/c1-33-12-27-28(16-3-5-20-23(7-16)39-14-37-20)43-26-10-22(34-2)18(9-25(26)42-27)29-19-11-35-30(31(19,32)13-36-29)41-17-4-6-21-24(8-17)40-15-38-21/h3-10,19,27-30,32H,11-15H2,1-2H3/t19-,27+,28+,29-,30-,31-/m1/s1
InChIKeyLTIJMDPZLSFIAW-JSEZBVDXSA-N
MW594.57 g/mol
LogP3.53
Rot. Bonds7

About (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol

(3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol (PubChem CID 14412694) has the molecular formula C31H30O12 and a molecular weight of 594.57 g/mol. Its IUPAC name is (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol.

Molecular Properties

Compound Name(3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
PubChem CID14412694
Molecular FormulaC31H30O12
Molecular Weight594.57 g/mol
Exact Mass594.17
IUPAC Name(3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
SMILESCOC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C31H30O12/c1-33-12-27-28(16-3-5-20-23(7-16)39-14-37-20)43-26-10-22(34-2)18(9-25(26)42-27)29-19-11-35-30(31(19,32)13-36-29)41-17-4-6-21-24(8-17)40-15-38-21/h3-10,19,27-30,32H,11-15H2,1-2H3/t19-,27+,28+,29-,30-,31-/m1/s1
InChIKeyLTIJMDPZLSFIAW-JSEZBVDXSA-N
XLogP3.53
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
The IUPAC name of (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol (CID 14412694) is (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol.
What is the SMILES notation for (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
The canonical SMILES for (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol is COC[C@@H]1Oc2cc([C@H]3OC[C@]4(O)[C@@H](Oc5ccc6c(c5)OCO6)OC[C@H]34)c(OC)cc2O[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
The InChIKey is LTIJMDPZLSFIAW-JSEZBVDXSA-N. The full InChI is InChI=1S/C31H30O12/c1-33-12-27-28(16-3-5-20-23(7-16)39-14-37-20)43-26-10-22(34-2)18(9-25(26)42-27)29-19-11-35-30(31(19,32)13-36-29)41-17-4-6-21-24(8-17)40-15-38-21/h3-10,19,27-30,32H,11-15H2,1-2H3/t19-,27+,28+,29-,30-,31-/m1/s1.
What are the key properties of (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol?
(3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol has a molecular weight of 594.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,6aR)-6-[(2S,3S)-3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol is sourced from PubChem (CID 14412694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).