(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol

C30H52O8 — CID 163014207

IUPAC(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
SMILESCC(C)(O)/C=C/C[C@@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@@H]([C@@]3(C)CC[C@@H]([C@](C)(O)C/C=C/C(C)(C)OO)O3)O2)O1
InChIInChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27+,28+,29+,30+/m0/s1
InChIKeyQLFRXAKUUDRERJ-TXMWAAJWSA-N
MW540.74 g/mol
LogP4.84
Rot. Bonds11

About (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol

(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol (PubChem CID 163014207) has the molecular formula C30H52O8 and a molecular weight of 540.74 g/mol. Its IUPAC name is (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol.

Molecular Properties

Compound Name(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
PubChem CID163014207
Molecular FormulaC30H52O8
Molecular Weight540.74 g/mol
Exact Mass540.37
IUPAC Name(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
SMILESCC(C)(O)/C=C/C[C@@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@@H]([C@@]3(C)CC[C@@H]([C@](C)(O)C/C=C/C(C)(C)OO)O3)O2)O1
InChIInChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27+,28+,29+,30+/m0/s1
InChIKeyQLFRXAKUUDRERJ-TXMWAAJWSA-N
XLogP4.84
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol with MolForge

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Launch Full Analysis

Related Compounds

(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
(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,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
(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
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
(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 10649798
(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
(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
[(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
(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
17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,12-triol
CID 163010212
6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 163113866

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol?
The IUPAC name of (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol (CID 163014207) is (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol.
What is the SMILES notation for (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol?
The canonical SMILES for (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol is CC(C)(O)/C=C/C[C@@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@@H]([C@@]3(C)CC[C@@H]([C@](C)(O)C/C=C/C(C)(C)OO)O3)O2)O1.
What is the InChIKey of (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol?
The InChIKey is QLFRXAKUUDRERJ-TXMWAAJWSA-N. The full InChI is InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27+,28+,29+,30+/m0/s1.
What are the key properties of (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol?
(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol has a molecular weight of 540.74 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol is sourced from PubChem (CID 163014207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).