(2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one

C20H30O4 — CID 162903719

IUPAC(2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one
SMILESCC(C)=CCCC1=C[C@@H](C/C(C)=C/CC/C(=C/CO)CO)OC1=O
InChIInChI=1S/C20H30O4/c1-15(2)6-4-9-18-13-19(24-20(18)23)12-16(3)7-5-8-17(14-22)10-11-21/h6-7,10,13,19,21-22H,4-5,8-9,11-12,14H2,1-3H3/b16-7+,17-10-/t19-/m1/s1
InChIKeyQNEQTAOUNJRRBL-LMMFWFPESA-N
MW334.46 g/mol
LogP3.61
Rot. Bonds10

About (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one

(2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one (PubChem CID 162903719) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one
PubChem CID162903719
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one
SMILESCC(C)=CCCC1=C[C@@H](C/C(C)=C/CC/C(=C/CO)CO)OC1=O
InChIInChI=1S/C20H30O4/c1-15(2)6-4-9-18-13-19(24-20(18)23)12-16(3)7-5-8-17(14-22)10-11-21/h6-7,10,13,19,21-22H,4-5,8-9,11-12,14H2,1-3H3/b16-7+,17-10-/t19-/m1/s1
InChIKeyQNEQTAOUNJRRBL-LMMFWFPESA-N
XLogP3.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one (CID 162903719) is (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one is CC(C)=CCCC1=C[C@@H](C/C(C)=C/CC/C(=C/CO)CO)OC1=O.
What is the InChIKey of (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
The InChIKey is QNEQTAOUNJRRBL-LMMFWFPESA-N. The full InChI is InChI=1S/C20H30O4/c1-15(2)6-4-9-18-13-19(24-20(18)23)12-16(3)7-5-8-17(14-22)10-11-21/h6-7,10,13,19,21-22H,4-5,8-9,11-12,14H2,1-3H3/b16-7+,17-10-/t19-/m1/s1.
What are the key properties of (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one?
(2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one has a molecular weight of 334.46 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2E,6Z)-8-hydroxy-6-(hydroxymethyl)-2-methylocta-2,6-dienyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one is sourced from PubChem (CID 162903719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).