(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol

C22H34O5S — CID 134931274

IUPAC(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@@](C)(C(O)CCS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C22H34O5S/c1-17(2)9-8-14-21(3,24)20-12-15-22(4,27-20)19(23)13-16-28(25,26)18-10-6-5-7-11-18/h5-7,9-11,19-20,23-24H,8,12-16H2,1-4H3/t19?,20-,21+,22+/m1/s1
InChIKeyMJULEXQVBFDWBL-FTMYTLCRSA-N
MW410.58 g/mol
LogP3.65
Rot. Bonds9

About (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol

(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol (PubChem CID 134931274) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol.

Molecular Properties

Compound Name(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
PubChem CID134931274
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Name(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
SMILESCC(C)=CCC[C@](C)(O)[C@H]1CC[C@@](C)(C(O)CCS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C22H34O5S/c1-17(2)9-8-14-21(3,24)20-12-15-22(4,27-20)19(23)13-16-28(25,26)18-10-6-5-7-11-18/h5-7,9-11,19-20,23-24H,8,12-16H2,1-4H3/t19?,20-,21+,22+/m1/s1
InChIKeyMJULEXQVBFDWBL-FTMYTLCRSA-N
XLogP3.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methanol
CID 134934219
(S)-3-((2R,3R,4R,5S)-5-Allyl-3-hydroxy-4-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)propane-1,2-diol
CID 58077742
(1R)-1-[(2S,3S)-3-butyl-2-tert-butylsulfonyloxiran-2-yl]-3-phenylpropan-1-ol
CID 10784342
(1R)-1-[(2S,3S)-3-butyl-2-(4-methylphenyl)sulfonyloxiran-2-yl]propan-1-ol
CID 10852607
[(2S,4S,5R)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11278576
[(2S,4R,5S)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11381571
[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
CID 11397575
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
1-[(Benzenesulfonyl)(methoxy)methyl]cyclohexan-1-ol
CID 13215962
[(1R)-1-[(2S,5R)-5-[(2S)-5-(benzenesulfonyl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 52920662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol?
The IUPAC name of (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol (CID 134931274) is (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol.
What is the SMILES notation for (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol?
The canonical SMILES for (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol is CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@](C)(C(O)CCS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol?
The InChIKey is MJULEXQVBFDWBL-FTMYTLCRSA-N. The full InChI is InChI=1S/C22H34O5S/c1-17(2)9-8-14-21(3,24)20-12-15-22(4,27-20)19(23)13-16-28(25,26)18-10-6-5-7-11-18/h5-7,9-11,19-20,23-24H,8,12-16H2,1-4H3/t19?,20-,21+,22+/m1/s1.
What are the key properties of (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol?
(2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol has a molecular weight of 410.58 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5S)-5-[3-(benzenesulfonyl)-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol is sourced from PubChem (CID 134931274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).