(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol

C12H22O2 — CID 10352718

IUPAC(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol
SMILESCC(C)CCCC[C@H](O)[C@@H]1C=CCO1
InChIInChI=1S/C12H22O2/c1-10(2)6-3-4-7-11(13)12-8-5-9-14-12/h5,8,10-13H,3-4,6-7,9H2,1-2H3/t11-,12-/m0/s1
InChIKeyREIRKZHNRGNVAW-RYUDHWBXSA-N
MW198.31 g/mol
LogP2.52
Rot. Bonds6

About (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol

(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol (PubChem CID 10352718) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol
PubChem CID10352718
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol
SMILESCC(C)CCCC[C@H](O)[C@@H]1C=CCO1
InChIInChI=1S/C12H22O2/c1-10(2)6-3-4-7-11(13)12-8-5-9-14-12/h5,8,10-13H,3-4,6-7,9H2,1-2H3/t11-,12-/m0/s1
InChIKeyREIRKZHNRGNVAW-RYUDHWBXSA-N
XLogP2.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol?
The IUPAC name of (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol (CID 10352718) is (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol.
What is the SMILES notation for (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol?
The canonical SMILES for (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol is CC(C)CCCC[C@H](O)[C@@H]1C=CCO1.
What is the InChIKey of (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol?
The InChIKey is REIRKZHNRGNVAW-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)6-3-4-7-11(13)12-8-5-9-14-12/h5,8,10-13H,3-4,6-7,9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol?
(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol is sourced from PubChem (CID 10352718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).