(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane

C37H56O6S — CID 44518436

IUPAC(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane
SMILESC/C(=C\CC(/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C37H56O6S/c1-25-10-15-28(16-11-25)44(38,39)29(24-27(3)14-19-33-37(9,43-33)23-21-31-35(6,7)41-31)17-12-26(2)13-18-32-36(8,42-32)22-20-30-34(4,5)40-30/h10-12,15-16,24,29-33H,13-14,17-23H2,1-9H3/b26-12+,27-24+/t29?,30-,31-,32-,33-,36-,37-/m1/s1
InChIKeyKPQXZQUJDWOSOK-GOLFOROASA-N
MW628.92 g/mol
LogP8.21
Rot. Bonds17

About (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane

(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane (PubChem CID 44518436) has the molecular formula C37H56O6S and a molecular weight of 628.92 g/mol. Its IUPAC name is (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane.

Molecular Properties

Compound Name(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane
PubChem CID44518436
Molecular FormulaC37H56O6S
Molecular Weight628.92 g/mol
Exact Mass628.38
IUPAC Name(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane
SMILESC/C(=C\CC(/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C37H56O6S/c1-25-10-15-28(16-11-25)44(38,39)29(24-27(3)14-19-33-37(9,43-33)23-21-31-35(6,7)41-31)17-12-26(2)13-18-32-36(8,42-32)22-20-30-34(4,5)40-30/h10-12,15-16,24,29-33H,13-14,17-23H2,1-9H3/b26-12+,27-24+/t29?,30-,31-,32-,33-,36-,37-/m1/s1
InChIKeyKPQXZQUJDWOSOK-GOLFOROASA-N
XLogP8.21
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane with MolForge

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Related Compounds

(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane
CID 14025357
[(E)-9-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-7-methyl-5-(4-methylphenyl)sulfonylnon-6-en-2-ynyl]-trimethylsilane
CID 134835502
(2S,6R)-2-[(4-methylphenyl)sulfonylmethyl]-6-propan-2-yloxane
CID 10935345
2-Methyl-3-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)oxirane
CID 12182747
2-[2-[4-(Benzenesulfonyl)phenyl]ethyl]-2-methyloxirane
CID 19431363
1-(7-Ethoxy-3,7-dimethyloctyl)sulfonyl-4-ethylbenzene
CID 22749758
1-Ethyl-4-(7-methoxy-3,7-dimethyloctyl)sulfonylbenzene
CID 22749820
1-(7-Ethoxy-3,7-dimethyloctyl)sulfinyl-4-ethylbenzene
CID 22749845
3-[3,7-Dimethyl-9-(4-methylphenyl)sulfonylnona-3,7-dienyl]-2,2-dimethyloxirane
CID 54379038
1-(7-Ethoxy-3,7-dimethyloct-2-enyl)sulfonyl-4-ethylbenzene
CID 54471938
5-Methoxy-1-(4-methylphenyl)sulfonyltricosane-1,2,3-triol
CID 70392347
1-(7-Ethoxy-3,7-dimethyloct-2-enyl)sulfinyl-4-ethylbenzene
CID 70608134

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane?
The IUPAC name of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane (CID 44518436) is (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane.
What is the SMILES notation for (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane?
The canonical SMILES for (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane is C/C(=C\CC(/C=C(\C)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C)S(=O)(=O)c1ccc(C)cc1)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane?
The InChIKey is KPQXZQUJDWOSOK-GOLFOROASA-N. The full InChI is InChI=1S/C37H56O6S/c1-25-10-15-28(16-11-25)44(38,39)29(24-27(3)14-19-33-37(9,43-33)23-21-31-35(6,7)41-31)17-12-26(2)13-18-32-36(8,42-32)22-20-30-34(4,5)40-30/h10-12,15-16,24,29-33H,13-14,17-23H2,1-9H3/b26-12+,27-24+/t29?,30-,31-,32-,33-,36-,37-/m1/s1.
What are the key properties of (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane?
(2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane has a molecular weight of 628.92 g/mol, XLogP of 8.21, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-[(3E,7E)-10-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3,8-dimethyl-6-(4-methylphenyl)sulfonyldeca-3,7-dienyl]-2-methyloxirane is sourced from PubChem (CID 44518436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).