(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium

C34H53O4SU- — CID 158730822

IUPAC(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium
SMILESC=C1C[C@H](C)OC1CC[CH-]C[C@@H](C)C(=C)C(C)C[C@@H]1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.[U]
InChIInChI=1S/C34H53O4S.U/c1-9-23(2)19-33-29(8)31(22-39(35,36)30-16-11-10-12-17-30)34(38-33)21-25(4)28(7)24(3)15-13-14-18-32-26(5)20-27(6)37-32;/h10-13,16-17,23-25,27,29,31-34H,5,7,9,14-15,18-22H2,1-4,6,8H3;/q-1;/t23?,24-,25?,27+,29-,31-,32?,33-,34+;/m1./s1
InChIKeyZDBDEUWOWBIJPW-VIWMTFKBSA-N
MW795.89 g/mol
LogP8.24
Rot. Bonds15

About (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium

(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium (PubChem CID 158730822) has the molecular formula C34H53O4SU- and a molecular weight of 795.89 g/mol. Its IUPAC name is (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium.

Molecular Properties

Compound Name(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium
PubChem CID158730822
Molecular FormulaC34H53O4SU-
Molecular Weight795.89 g/mol
Exact Mass795.42
IUPAC Name(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium
SMILESC=C1C[C@H](C)OC1CC[CH-]C[C@@H](C)C(=C)C(C)C[C@@H]1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.[U]
InChIInChI=1S/C34H53O4S.U/c1-9-23(2)19-33-29(8)31(22-39(35,36)30-16-11-10-12-17-30)34(38-33)21-25(4)28(7)24(3)15-13-14-18-32-26(5)20-27(6)37-32;/h10-13,16-17,23-25,27,29,31-34H,5,7,9,14-15,18-22H2,1-4,6,8H3;/q-1;/t23?,24-,25?,27+,29-,31-,32?,33-,34+;/m1./s1
InChIKeyZDBDEUWOWBIJPW-VIWMTFKBSA-N
XLogP8.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.89
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium?
The IUPAC name of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium (CID 158730822) is (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium.
What is the SMILES notation for (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium?
The canonical SMILES for (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium is C=C1C[C@H](C)OC1CC[CH-]C[C@@H](C)C(=C)C(C)C[C@@H]1O[C@H](CC(C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.[U].
What is the InChIKey of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium?
The InChIKey is ZDBDEUWOWBIJPW-VIWMTFKBSA-N. The full InChI is InChI=1S/C34H53O4S.U/c1-9-23(2)19-33-29(8)31(22-39(35,36)30-16-11-10-12-17-30)34(38-33)21-25(4)28(7)24(3)15-13-14-18-32-26(5)20-27(6)37-32;/h10-13,16-17,23-25,27,29,31-34H,5,7,9,14-15,18-22H2,1-4,6,8H3;/q-1;/t23?,24-,25?,27+,29-,31-,32?,33-,34+;/m1./s1.
What are the key properties of (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium?
(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium has a molecular weight of 795.89 g/mol, XLogP of 8.24, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium is sourced from PubChem (CID 158730822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).