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

C38H62O5S — CID 58370601

IUPAC(2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILESC=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CC)O1)[C@H](C)CC1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H62O5S/c1-9-12-16-32-24-38(11-3)37(41-32)20-19-31(43-38)22-27(5)29(7)28(6)23-36-34(30(8)35(42-36)21-26(4)10-2)25-44(39,40)33-17-14-13-15-18-33/h13-15,17-18,26-28,30-32,34-37H,7,9-12,16,19-25H2,1-6,8H3/t26?,27-,28-,30-,31?,32+,34-,35-,36?,37+,38+/m1/s1
InChIKeyVFHLGRYKTMVOMM-KPGRVBRFSA-N
MW630.98 g/mol
LogP9.20
Rot. Bonds16

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

(2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (PubChem CID 58370601) has the molecular formula C38H62O5S and a molecular weight of 630.98 g/mol. Its IUPAC name is (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.

Molecular Properties

Compound Name(2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
PubChem CID58370601
Molecular FormulaC38H62O5S
Molecular Weight630.98 g/mol
Exact Mass630.43
IUPAC Name(2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILESC=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CC)O1)[C@H](C)CC1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C38H62O5S/c1-9-12-16-32-24-38(11-3)37(41-32)20-19-31(43-38)22-27(5)29(7)28(6)23-36-34(30(8)35(42-36)21-26(4)10-2)25-44(39,40)33-17-14-13-15-18-33/h13-15,17-18,26-28,30-32,34-37H,7,9-12,16,19-25H2,1-6,8H3/t26?,27-,28-,30-,31?,32+,34-,35-,36?,37+,38+/m1/s1
InChIKeyVFHLGRYKTMVOMM-KPGRVBRFSA-N
XLogP9.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.98
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The IUPAC name of (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (CID 58370601) is (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.
What is the SMILES notation for (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The canonical SMILES for (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is C=C([C@H](C)CC1CC[C@@H]2O[C@@H](CCCC)C[C@]2(CC)O1)[C@H](C)CC1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The InChIKey is VFHLGRYKTMVOMM-KPGRVBRFSA-N. The full InChI is InChI=1S/C38H62O5S/c1-9-12-16-32-24-38(11-3)37(41-32)20-19-31(43-38)22-27(5)29(7)28(6)23-36-34(30(8)35(42-36)21-26(4)10-2)25-44(39,40)33-17-14-13-15-18-33/h13-15,17-18,26-28,30-32,34-37H,7,9-12,16,19-25H2,1-6,8H3/t26?,27-,28-,30-,31?,32+,34-,35-,36?,37+,38+/m1/s1.
What are the key properties of (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
(2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran has a molecular weight of 630.98 g/mol, XLogP of 9.20, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-5-[(2R,4R)-5-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2,4-dimethyl-3-methylidenepentyl]-2-butyl-3a-ethyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is sourced from PubChem (CID 58370601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).