[(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate

C20H24O6S — CID 142949660

IUPAC[(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
SMILESO=C(OC1C(CO)OC2CCOC2[C@H]1OCC1C=CC=CC1)c1cccs1
InChIInChI=1S/C20H24O6S/c21-11-15-18(26-20(22)16-7-4-10-27-16)19(17-14(25-15)8-9-23-17)24-12-13-5-2-1-3-6-13/h1-5,7,10,13-15,17-19,21H,6,8-9,11-12H2/t13?,14?,15?,17?,18?,19-/m1/s1
InChIKeyWFBQHNCCLADPRL-FCBCEHCISA-N
MW392.47 g/mol
LogP2.34
Rot. Bonds6

About [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate

[(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate (PubChem CID 142949660) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
PubChem CID142949660
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name[(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
SMILESO=C(OC1C(CO)OC2CCOC2[C@H]1OCC1C=CC=CC1)c1cccs1
InChIInChI=1S/C20H24O6S/c21-11-15-18(26-20(22)16-7-4-10-27-16)19(17-14(25-15)8-9-23-17)24-12-13-5-2-1-3-6-13/h1-5,7,10,13-15,17-19,21H,6,8-9,11-12H2/t13?,14?,15?,17?,18?,19-/m1/s1
InChIKeyWFBQHNCCLADPRL-FCBCEHCISA-N
XLogP2.34
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate?
The IUPAC name of [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate (CID 142949660) is [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate?
The canonical SMILES for [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate is O=C(OC1C(CO)OC2CCOC2[C@H]1OCC1C=CC=CC1)c1cccs1.
What is the InChIKey of [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate?
The InChIKey is WFBQHNCCLADPRL-FCBCEHCISA-N. The full InChI is InChI=1S/C20H24O6S/c21-11-15-18(26-20(22)16-7-4-10-27-16)19(17-14(25-15)8-9-23-17)24-12-13-5-2-1-3-6-13/h1-5,7,10,13-15,17-19,21H,6,8-9,11-12H2/t13?,14?,15?,17?,18?,19-/m1/s1.
What are the key properties of [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate?
[(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate has a molecular weight of 392.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(cyclohexa-2,4-dien-1-ylmethoxy)-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate is sourced from PubChem (CID 142949660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).