(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol

C30H52O6 — CID 122203829

IUPAC(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
SMILESC/C(=C\CCC(C)(O)C1CCC([C@]2(C)CCC([C@]3(C)CC[C@H](C(C)(C)O)O3)O2)O1)CCC1OC1(C)C
InChIInChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22?,23?,24?,25?,28?,29+,30+/m1/s1
InChIKeyMVNNEPVTEFGSLB-BCEUWIAFSA-N
MW508.74 g/mol
LogP5.62
Rot. Bonds10

About (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol

(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol (PubChem CID 122203829) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol.

Molecular Properties

Compound Name(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
PubChem CID122203829
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
SMILESC/C(=C\CCC(C)(O)C1CCC([C@]2(C)CCC([C@]3(C)CC[C@H](C(C)(C)O)O3)O2)O1)CCC1OC1(C)C
InChIInChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22?,23?,24?,25?,28?,29+,30+/m1/s1
InChIKeyMVNNEPVTEFGSLB-BCEUWIAFSA-N
XLogP5.62
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 55.62
H-Bond Donors ≤ 52
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 (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol with MolForge

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Related Compounds

(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 42599666
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 163001933
(2S)-2-[(2R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 10881524
(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
CID 162921461
(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1R,3S,6R,8R,11S,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 163190238
(2S,3R,6R)-6-bromo-2-[(3R)-3-[(1S,3R,6S,8S,11R,14R)-14-bromo-1,8,13,13-tetramethyl-2,7,12-trioxatricyclo[9.5.0.03,8]hexadecan-6-yl]-3-hydroxybutyl]-3,7,7-trimethyloxepan-3-ol
CID 162979587
2-[(2S,5S)-5-methyl-5-[(2S,5S)-5-methyl-5-[(2S,5S)-5-[(1S,2R,2'S,5R)-1,2',4,4-tetramethylspiro[3,8-dioxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]propan-2-ol
CID 101484515
(2S,3S,5R)-2-[(2R,4aS,6R,8aR)-6-[(2S,5S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-5-bromo-2,6,6-trimethyloxan-3-ol
CID 162955825
(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
CID 95224359
30-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol
CID 3035758
(E,6R)-6-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
CID 46703589
[(3S,6R)-6-[(2S,5R)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2,6-dihydroxy-2-methylheptan-3-yl] acetate
CID 101430053

Frequently Asked Questions

What is the IUPAC name of (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol?
The IUPAC name of (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol (CID 122203829) is (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol.
What is the SMILES notation for (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol?
The canonical SMILES for (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol is C/C(=C\CCC(C)(O)C1CCC([C@]2(C)CCC([C@]3(C)CC[C@H](C(C)(C)O)O3)O2)O1)CCC1OC1(C)C.
What is the InChIKey of (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol?
The InChIKey is MVNNEPVTEFGSLB-BCEUWIAFSA-N. The full InChI is InChI=1S/C30H52O6/c1-20(11-12-22-27(4,5)34-22)10-9-17-28(6,32)23-13-14-24(33-23)29(7)19-16-25(36-29)30(8)18-15-21(35-30)26(2,3)31/h10,21-25,31-32H,9,11-19H2,1-8H3/b20-10+/t21-,22?,23?,24?,25?,28?,29+,30+/m1/s1.
What are the key properties of (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol?
(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol has a molecular weight of 508.74 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol is sourced from PubChem (CID 122203829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).