[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol

C21H28O5S — CID 138629175

IUPAC[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
SMILESC=C=C(C)C[C@H]1CC[C@@H]2O[C@@H](CCS(=O)(=O)c3ccccc3)C[C@]2(CO)O1
InChIInChI=1S/C21H28O5S/c1-3-16(2)13-17-9-10-20-21(15-22,26-17)14-18(25-20)11-12-27(23,24)19-7-5-4-6-8-19/h4-8,17-18,20,22H,1,9-15H2,2H3/t17-,18+,20+,21-/m1/s1
InChIKeyMLUHDRQHFMAMFL-YXYSEUPNSA-N
MW392.52 g/mol
LogP3.04
Rot. Bonds7

About [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol

[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol (PubChem CID 138629175) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol.

Molecular Properties

Compound Name[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
PubChem CID138629175
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
SMILESC=C=C(C)C[C@H]1CC[C@@H]2O[C@@H](CCS(=O)(=O)c3ccccc3)C[C@]2(CO)O1
InChIInChI=1S/C21H28O5S/c1-3-16(2)13-17-9-10-20-21(15-22,26-17)14-18(25-20)11-12-27(23,24)19-7-5-4-6-8-19/h4-8,17-18,20,22H,1,9-15H2,2H3/t17-,18+,20+,21-/m1/s1
InChIKeyMLUHDRQHFMAMFL-YXYSEUPNSA-N
XLogP3.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
The IUPAC name of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol (CID 138629175) is [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol.
What is the SMILES notation for [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
The canonical SMILES for [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol is C=C=C(C)C[C@H]1CC[C@@H]2O[C@@H](CCS(=O)(=O)c3ccccc3)C[C@]2(CO)O1.
What is the InChIKey of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
The InChIKey is MLUHDRQHFMAMFL-YXYSEUPNSA-N. The full InChI is InChI=1S/C21H28O5S/c1-3-16(2)13-17-9-10-20-21(15-22,26-17)14-18(25-20)11-12-27(23,24)19-7-5-4-6-8-19/h4-8,17-18,20,22H,1,9-15H2,2H3/t17-,18+,20+,21-/m1/s1.
What are the key properties of [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol?
[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol has a molecular weight of 392.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol is sourced from PubChem (CID 138629175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).