(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol

C17H32O2S2 — CID 135030724

IUPAC(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
SMILESCCCCC[C@@H](O)C1(CC/C=C/C(O)CC)SCCCS1
InChIInChI=1S/C17H32O2S2/c1-3-5-6-11-16(19)17(20-13-9-14-21-17)12-8-7-10-15(18)4-2/h7,10,15-16,18-19H,3-6,8-9,11-14H2,1-2H3/b10-7+/t15?,16-/m1/s1
InChIKeyBFZIIUSNRQZKDA-QWFPWRQRSA-N
MW332.57 g/mol
LogP4.60
Rot. Bonds10

About (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol

(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol (PubChem CID 135030724) has the molecular formula C17H32O2S2 and a molecular weight of 332.57 g/mol. Its IUPAC name is (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol.

Molecular Properties

Compound Name(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
PubChem CID135030724
Molecular FormulaC17H32O2S2
Molecular Weight332.57 g/mol
Exact Mass332.18
IUPAC Name(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
SMILESCCCCC[C@@H](O)C1(CC/C=C/C(O)CC)SCCCS1
InChIInChI=1S/C17H32O2S2/c1-3-5-6-11-16(19)17(20-13-9-14-21-17)12-8-7-10-15(18)4-2/h7,10,15-16,18-19H,3-6,8-9,11-14H2,1-2H3/b10-7+/t15?,16-/m1/s1
InChIKeyBFZIIUSNRQZKDA-QWFPWRQRSA-N
XLogP4.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol with MolForge

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Launch Full Analysis

Related Compounds

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CID 123213780
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3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol
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(1R,3Z,7R,8E)-1-(1,3-dithian-2-yl)deca-3,8-diene-1,7-diol
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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol?
The IUPAC name of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol (CID 135030724) is (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol.
What is the SMILES notation for (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol?
The canonical SMILES for (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol is CCCCC[C@@H](O)C1(CC/C=C/C(O)CC)SCCCS1.
What is the InChIKey of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol?
The InChIKey is BFZIIUSNRQZKDA-QWFPWRQRSA-N. The full InChI is InChI=1S/C17H32O2S2/c1-3-5-6-11-16(19)17(20-13-9-14-21-17)12-8-7-10-15(18)4-2/h7,10,15-16,18-19H,3-6,8-9,11-14H2,1-2H3/b10-7+/t15?,16-/m1/s1.
What are the key properties of (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol?
(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol has a molecular weight of 332.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol is sourced from PubChem (CID 135030724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).