(1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol

C22H22O10 — CID 22970685

IUPAC(1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESOC[C@@H](O)[C@]1(O)C(c2ccc3c(c2)OCO3)[C@]2(O)C(O)C(c3ccc4c(c3)OCO4)[C@@]21O
InChIInChI=1S/C22H22O10/c23-7-16(24)20(26)18(11-2-4-13-15(6-11)32-9-30-13)21(27)19(25)17(22(20,21)28)10-1-3-12-14(5-10)31-8-29-12/h1-6,16-19,23-28H,7-9H2/t16-,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyIQSVDCBDBUZXHA-VEYOIHGOSA-N
MW446.41 g/mol
LogP-1.05
Rot. Bonds4

About (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol

(1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol (PubChem CID 22970685) has the molecular formula C22H22O10 and a molecular weight of 446.41 g/mol. Its IUPAC name is (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol.

Molecular Properties

Compound Name(1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol
PubChem CID22970685
Molecular FormulaC22H22O10
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Name(1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol
SMILESOC[C@@H](O)[C@]1(O)C(c2ccc3c(c2)OCO3)[C@]2(O)C(O)C(c3ccc4c(c3)OCO4)[C@@]21O
InChIInChI=1S/C22H22O10/c23-7-16(24)20(26)18(11-2-4-13-15(6-11)32-9-30-13)21(27)19(25)17(22(20,21)28)10-1-3-12-14(5-10)31-8-29-12/h1-6,16-19,23-28H,7-9H2/t16-,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyIQSVDCBDBUZXHA-VEYOIHGOSA-N
XLogP-1.05
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 5-1.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The IUPAC name of (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol (CID 22970685) is (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol.
What is the SMILES notation for (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The canonical SMILES for (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol is OC[C@@H](O)[C@]1(O)C(c2ccc3c(c2)OCO3)[C@]2(O)C(O)C(c3ccc4c(c3)OCO4)[C@@]21O.
What is the InChIKey of (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
The InChIKey is IQSVDCBDBUZXHA-VEYOIHGOSA-N. The full InChI is InChI=1S/C22H22O10/c23-7-16(24)20(26)18(11-2-4-13-15(6-11)32-9-30-13)21(27)19(25)17(22(20,21)28)10-1-3-12-14(5-10)31-8-29-12/h1-6,16-19,23-28H,7-9H2/t16-,17?,18?,19?,20+,21+,22+/m1/s1.
What are the key properties of (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol?
(1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol has a molecular weight of 446.41 g/mol, XLogP of -1.05, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-3,6-bis(1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dihydroxyethyl]bicyclo[2.2.0]hexane-1,2,4,5-tetrol is sourced from PubChem (CID 22970685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).