(2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal

C20H32O3 — CID 14138927

IUPAC(2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal
SMILESCC(C)=CCC[C@@H](C=O)[C@H]1CC/C(=C/CC/C(C)=C/CO)CO1
InChIInChI=1S/C20H32O3/c1-16(2)6-4-9-19(14-22)20-11-10-18(15-23-20)8-5-7-17(3)12-13-21/h6,8,12,14,19-21H,4-5,7,9-11,13,15H2,1-3H3/b17-12+,18-8-/t19-,20+/m0/s1
InChIKeyUCKHUGXNJNCONK-UTQGQJBBSA-N
MW320.47 g/mol
LogP4.37
Rot. Bonds9

About (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal

(2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal (PubChem CID 14138927) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal.

Molecular Properties

Compound Name(2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal
PubChem CID14138927
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal
SMILESCC(C)=CCC[C@@H](C=O)[C@H]1CC/C(=C/CC/C(C)=C/CO)CO1
InChIInChI=1S/C20H32O3/c1-16(2)6-4-9-19(14-22)20-11-10-18(15-23-20)8-5-7-17(3)12-13-21/h6,8,12,14,19-21H,4-5,7,9-11,13,15H2,1-3H3/b17-12+,18-8-/t19-,20+/m0/s1
InChIKeyUCKHUGXNJNCONK-UTQGQJBBSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rhopaloic acid B
CID 10474566
(+/-)-Rhopaloic acid
CID 6374719
Rhopaloic acid A
CID 11057853
(2S)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal
CID 14138926
Acrl toxin I A
CID 134687257
1-[(2R,4R,5S,6R)-4-hydroxy-6-[(1E,3S,4R,5E)-4-hydroxy-3,5-dimethylhepta-1,5-dienyl]-5-methyloxan-2-yl]propan-2-one
CID 162948733
2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(Z)-3-hydroxy-2-methylprop-1-enyl]-5-methyloxan-2-yl]acetaldehyde
CID 162397870
2-[5-(4,8,12-Trimethyltrideca-3,7,11-trienyl)oxan-2-yl]prop-2-enoic acid
CID 496717
2-[(2R,5S)-5-[(4E,8E,12E)-14-hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl]oxan-2-yl]prop-2-enoic acid
CID 10363875
14-(8a-ethyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-7-hydroxy-3,7,11-trimethyltetradecan-2-one
CID 71080620
2-[5-(14-Hydroxy-4,8,12-trimethyltetradeca-4,8,12-trienyl)oxan-2-yl]prop-2-enoic acid
CID 73837271
(8R,8aR)-3,4,6,7,8,8a-hexahydro-2H-chromene-8-carbaldehyde
CID 86668663

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal?
The IUPAC name of (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal (CID 14138927) is (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal.
What is the SMILES notation for (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal?
The canonical SMILES for (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal is CC(C)=CCC[C@@H](C=O)[C@H]1CC/C(=C/CC/C(C)=C/CO)CO1.
What is the InChIKey of (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal?
The InChIKey is UCKHUGXNJNCONK-UTQGQJBBSA-N. The full InChI is InChI=1S/C20H32O3/c1-16(2)6-4-9-19(14-22)20-11-10-18(15-23-20)8-5-7-17(3)12-13-21/h6,8,12,14,19-21H,4-5,7,9-11,13,15H2,1-3H3/b17-12+,18-8-/t19-,20+/m0/s1.
What are the key properties of (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal?
(2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal has a molecular weight of 320.47 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5Z)-5-[(E)-6-hydroxy-4-methylhex-4-enylidene]oxan-2-yl]-6-methylhept-5-enal is sourced from PubChem (CID 14138927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).