(5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

C22H26O5 — CID 102117085

IUPAC(5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H26O5/c1-12-6-14-7-17-18(27-11-26-17)10-16(14)21(13(12)2)15-8-19(23-3)22(25-5)20(9-15)24-4/h7-10,12-13,21H,6,11H2,1-5H3/t12-,13+,21-/m1/s1
InChIKeyOZZUFLDUPKLHBA-RRMDADRESA-N
MW370.45 g/mol
LogP4.40
Rot. Bonds4

About (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

(5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (PubChem CID 102117085) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name(5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID102117085
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCOc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H26O5/c1-12-6-14-7-17-18(27-11-26-17)10-16(14)21(13(12)2)15-8-19(23-3)22(25-5)20(9-15)24-4/h7-10,12-13,21H,6,11H2,1-5H3/t12-,13+,21-/m1/s1
InChIKeyOZZUFLDUPKLHBA-RRMDADRESA-N
XLogP4.40
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The IUPAC name of (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (CID 102117085) is (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.
What is the SMILES notation for (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The canonical SMILES for (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is COc1cc([C@@H]2c3cc4c(cc3C[C@@H](C)[C@@H]2C)OCO4)cc(OC)c1OC.
What is the InChIKey of (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The InChIKey is OZZUFLDUPKLHBA-RRMDADRESA-N. The full InChI is InChI=1S/C22H26O5/c1-12-6-14-7-17-18(27-11-26-17)10-16(14)21(13(12)2)15-8-19(23-3)22(25-5)20(9-15)24-4/h7-10,12-13,21H,6,11H2,1-5H3/t12-,13+,21-/m1/s1.
What are the key properties of (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
(5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole has a molecular weight of 370.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is sourced from PubChem (CID 102117085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).