(2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one

C20H30O5 — CID 162905130

IUPAC(2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one
SMILESC=C(C)[C@H](CCC1=CC[C@H](/C(C)=C/CC/C(C)=C\CO)OC1=O)OO
InChIInChI=1S/C20H30O5/c1-14(2)18(25-23)10-8-17-9-11-19(24-20(17)22)16(4)7-5-6-15(3)12-13-21/h7,9,12,18-19,21,23H,1,5-6,8,10-11,13H2,2-4H3/b15-12-,16-7+/t18-,19+/m0/s1
InChIKeyNMQLFTCNCGSJQX-COWBHMTBSA-N
MW350.46 g/mol
LogP4.11
Rot. Bonds10

About (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one

(2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one (PubChem CID 162905130) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one
PubChem CID162905130
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one
SMILESC=C(C)[C@H](CCC1=CC[C@H](/C(C)=C/CC/C(C)=C\CO)OC1=O)OO
InChIInChI=1S/C20H30O5/c1-14(2)18(25-23)10-8-17-9-11-19(24-20(17)22)16(4)7-5-6-15(3)12-13-21/h7,9,12,18-19,21,23H,1,5-6,8,10-11,13H2,2-4H3/b15-12-,16-7+/t18-,19+/m0/s1
InChIKeyNMQLFTCNCGSJQX-COWBHMTBSA-N
XLogP4.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one (CID 162905130) is (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one is C=C(C)[C@H](CCC1=CC[C@H](/C(C)=C/CC/C(C)=C\CO)OC1=O)OO.
What is the InChIKey of (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one?
The InChIKey is NMQLFTCNCGSJQX-COWBHMTBSA-N. The full InChI is InChI=1S/C20H30O5/c1-14(2)18(25-23)10-8-17-9-11-19(24-20(17)22)16(4)7-5-6-15(3)12-13-21/h7,9,12,18-19,21,23H,1,5-6,8,10-11,13H2,2-4H3/b15-12-,16-7+/t18-,19+/m0/s1.
What are the key properties of (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one?
(2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one has a molecular weight of 350.46 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2-[(2E,6Z)-8-hydroxy-6-methylocta-2,6-dien-2-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 162905130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).