(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran

C35H56O5S — CID 58370599

IUPAC(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILESC=C([C@H](C)CC1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](C)C[C@]2(CC)O1
InChIInChI=1S/C35H56O5S/c1-9-23(3)18-32-28(8)31(22-41(36,37)30-14-12-11-13-15-30)33(39-32)20-25(5)27(7)24(4)19-29-16-17-34-35(10-2,40-29)21-26(6)38-34/h11-15,23-26,28-29,31-34H,7,9-10,16-22H2,1-6,8H3/t23?,24-,25-,26+,28-,29-,31-,32-,33?,34+,35+/m1/s1
InChIKeyYYDXWNVNLXNDRZ-BPKZTIFLSA-N
MW588.90 g/mol
LogP8.03
Rot. Bonds13

About (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran

(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (PubChem CID 58370599) has the molecular formula C35H56O5S and a molecular weight of 588.90 g/mol. Its IUPAC name is (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.

Molecular Properties

Compound Name(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
PubChem CID58370599
Molecular FormulaC35H56O5S
Molecular Weight588.90 g/mol
Exact Mass588.38
IUPAC Name(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILESC=C([C@H](C)CC1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](C)C[C@]2(CC)O1
InChIInChI=1S/C35H56O5S/c1-9-23(3)18-32-28(8)31(22-41(36,37)30-14-12-11-13-15-30)33(39-32)20-25(5)27(7)24(4)19-29-16-17-34-35(10-2,40-29)21-26(6)38-34/h11-15,23-26,28-29,31-34H,7,9-10,16-22H2,1-6,8H3/t23?,24-,25-,26+,28-,29-,31-,32-,33?,34+,35+/m1/s1
InChIKeyYYDXWNVNLXNDRZ-BPKZTIFLSA-N
XLogP8.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.90
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The IUPAC name of (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (CID 58370599) is (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.
What is the SMILES notation for (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The canonical SMILES for (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is C=C([C@H](C)CC1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@H]1CC[C@@H]2O[C@@H](C)C[C@]2(CC)O1.
What is the InChIKey of (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The InChIKey is YYDXWNVNLXNDRZ-BPKZTIFLSA-N. The full InChI is InChI=1S/C35H56O5S/c1-9-23(3)18-32-28(8)31(22-41(36,37)30-14-12-11-13-15-30)33(39-32)20-25(5)27(7)24(4)19-29-16-17-34-35(10-2,40-29)21-26(6)38-34/h11-15,23-26,28-29,31-34H,7,9-10,16-22H2,1-6,8H3/t23?,24-,25-,26+,28-,29-,31-,32-,33?,34+,35+/m1/s1.
What are the key properties of (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
(2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran has a molecular weight of 588.90 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5R,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is sourced from PubChem (CID 58370599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).