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

C34H54O5S — CID 58370594

IUPAC(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILES[3H]C(C[C@@H]1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)C(=C)[C@H](C)CC1CC[C@@H]2O[C@@H](C)C[C@]2(CC)O1
InChIInChI=1S/C34H54O5S/c1-8-23(3)19-32-27(7)30(22-40(35,36)29-13-11-10-12-14-29)31(38-32)17-15-24(4)25(5)20-28-16-18-33-34(9-2,39-28)21-26(6)37-33/h10-14,23,25-28,30-33H,4,8-9,15-22H2,1-3,5-7H3/t23?,25-,26+,27-,28?,30-,31+,32-,33+,34+/m1/s1/i15T/t15?,23?,25-,26+,27-,28?,30-,31+,32-,33+,34+
InChIKeyXDLMJTWIDQBFDZ-QUWIPJJZSA-N
MW576.88 g/mol
LogP7.78
Rot. Bonds13

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

(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (PubChem CID 58370594) has the molecular formula C34H54O5S and a molecular weight of 576.88 g/mol. Its IUPAC name is (2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.

Molecular Properties

Compound Name(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
PubChem CID58370594
Molecular FormulaC34H54O5S
Molecular Weight576.88 g/mol
Exact Mass576.38
IUPAC Name(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran
SMILES[3H]C(C[C@@H]1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)C(=C)[C@H](C)CC1CC[C@@H]2O[C@@H](C)C[C@]2(CC)O1
InChIInChI=1S/C34H54O5S/c1-8-23(3)19-32-27(7)30(22-40(35,36)29-13-11-10-12-14-29)31(38-32)17-15-24(4)25(5)20-28-16-18-33-34(9-2,39-28)21-26(6)37-33/h10-14,23,25-28,30-33H,4,8-9,15-22H2,1-3,5-7H3/t23?,25-,26+,27-,28?,30-,31+,32-,33+,34+/m1/s1/i15T/t15?,23?,25-,26+,27-,28?,30-,31+,32-,33+,34+
InChIKeyXDLMJTWIDQBFDZ-QUWIPJJZSA-N
XLogP7.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.88
LogP ≤ 57.78
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)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The IUPAC name of (2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran (CID 58370594) is (2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran.
What is the SMILES notation for (2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The canonical SMILES for (2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is [3H]C(C[C@@H]1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1)C(=C)[C@H](C)CC1CC[C@@H]2O[C@@H](C)C[C@]2(CC)O1.
What is the InChIKey of (2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
The InChIKey is XDLMJTWIDQBFDZ-QUWIPJJZSA-N. The full InChI is InChI=1S/C34H54O5S/c1-8-23(3)19-32-27(7)30(22-40(35,36)29-13-11-10-12-14-29)31(38-32)17-15-24(4)25(5)20-28-16-18-33-34(9-2,39-28)21-26(6)37-33/h10-14,23,25-28,30-33H,4,8-9,15-22H2,1-3,5-7H3/t23?,25-,26+,27-,28?,30-,31+,32-,33+,34+/m1/s1/i15T/t15?,23?,25-,26+,27-,28?,30-,31+,32-,33+,34+.
What are the key properties of (2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran?
(2S,3aS,7aS)-5-[(2R)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran has a molecular weight of 576.88 g/mol, XLogP of 7.78, 13 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)-5-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-(2-methylbutyl)oxolan-2-yl]-2-methyl-3-methylidene-4-tritiopentyl]-3a-ethyl-2-methyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran is sourced from PubChem (CID 58370594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).