(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

C21H22O5 — CID 102117084

IUPAC(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc2c1OCO2
InChIInChI=1S/C21H22O5/c1-11-4-13-5-16-17(24-9-23-16)8-15(13)20(12(11)2)14-6-18(22-3)21-19(7-14)25-10-26-21/h5-8,11-12,20H,4,9-10H2,1-3H3/t11-,12+,20-/m1/s1
InChIKeyWMPUHRROBOWDAU-XAAFQQQXSA-N
MW354.40 g/mol
LogP4.11
Rot. Bonds2

About (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (PubChem CID 102117084) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID102117084
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc2c1OCO2
InChIInChI=1S/C21H22O5/c1-11-4-13-5-16-17(24-9-23-16)8-15(13)20(12(11)2)14-6-18(22-3)21-19(7-14)25-10-26-21/h5-8,11-12,20H,4,9-10H2,1-3H3/t11-,12+,20-/m1/s1
InChIKeyWMPUHRROBOWDAU-XAAFQQQXSA-N
XLogP4.11
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The IUPAC name of (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (CID 102117084) is (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.
What is the SMILES notation for (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The canonical SMILES for (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is COc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc2c1OCO2.
What is the InChIKey of (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The InChIKey is WMPUHRROBOWDAU-XAAFQQQXSA-N. The full InChI is InChI=1S/C21H22O5/c1-11-4-13-5-16-17(24-9-23-16)8-15(13)20(12(11)2)14-6-18(22-3)21-19(7-14)25-10-26-21/h5-8,11-12,20H,4,9-10H2,1-3H3/t11-,12+,20-/m1/s1.
What are the key properties of (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
(5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole has a molecular weight of 354.40 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is sourced from PubChem (CID 102117084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).