(2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol

C14H24O3 — CID 10657695

IUPAC(2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol
SMILESCC[C@@H](CO)[C@@H](O)[C@@H](C)C[C@@H](C)c1ccco1
InChIInChI=1S/C14H24O3/c1-4-12(9-15)14(16)11(3)8-10(2)13-6-5-7-17-13/h5-7,10-12,14-16H,4,8-9H2,1-3H3/t10-,11+,12+,14+/m1/s1
InChIKeySHWPKTUMQDQLRD-UHXUPSOCSA-N
MW240.34 g/mol
LogP2.79
Rot. Bonds7

About (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol

(2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol (PubChem CID 10657695) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol
PubChem CID10657695
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol
SMILESCC[C@@H](CO)[C@@H](O)[C@@H](C)C[C@@H](C)c1ccco1
InChIInChI=1S/C14H24O3/c1-4-12(9-15)14(16)11(3)8-10(2)13-6-5-7-17-13/h5-7,10-12,14-16H,4,8-9H2,1-3H3/t10-,11+,12+,14+/m1/s1
InChIKeySHWPKTUMQDQLRD-UHXUPSOCSA-N
XLogP2.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R)-1-(furan-2-yl)-2-methylpropane-1,3-diol
CID 11957999
2-(4-chloropentan-2-yl)furan
CID 64720798
1-(furan-2-yl)-3-methyl-2-phenylpentan-1-ol
CID 115797403
acetylene;(1S)-1-(furan-2-yl)propan-1-ol
CID 143788269
(1S,3S)-1-(furan-2-yl)butane-1,3-diol
CID 46177371
(2R)-2-[1-(furan-2-yl)ethylamino]butan-1-ol
CID 103922442
1-(furan-2-yl)propane-1-thiol
CID 62631809
1-(4-butan-2-ylphenyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058194
(1S,3R)-3-amino-1-(furan-2-yl)butan-1-ol
CID 95975773
1-(furan-2-yl)pentane-1,3,4-triol
CID 175602784
(1R,3R)-3-amino-1-(furan-2-yl)butan-1-ol
CID 95975775
1-(furan-2-yl)-2-phenylbutan-1-ol
CID 115797511

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol?
The IUPAC name of (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol (CID 10657695) is (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol.
What is the SMILES notation for (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol?
The canonical SMILES for (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol is CC[C@@H](CO)[C@@H](O)[C@@H](C)C[C@@H](C)c1ccco1.
What is the InChIKey of (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol?
The InChIKey is SHWPKTUMQDQLRD-UHXUPSOCSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-12(9-15)14(16)11(3)8-10(2)13-6-5-7-17-13/h5-7,10-12,14-16H,4,8-9H2,1-3H3/t10-,11+,12+,14+/m1/s1.
What are the key properties of (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol?
(2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol has a molecular weight of 240.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6R)-2-ethyl-6-(furan-2-yl)-4-methylheptane-1,3-diol is sourced from PubChem (CID 10657695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).