(3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol

C17H32O4 — CID 122579933

IUPAC(3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol
SMILESC=CC[C@]1(O)C(C)OCC(OCCCC)C1OCCCC
InChIInChI=1S/C17H32O4/c1-5-8-11-19-15-13-21-14(4)17(18,10-7-3)16(15)20-12-9-6-2/h7,14-16,18H,3,5-6,8-13H2,1-2,4H3/t14?,15?,16?,17-/m0/s1
InChIKeyVOKBIKURQJTBOD-GZUIOVLMSA-N
MW300.44 g/mol
LogP3.08
Rot. Bonds10

About (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol

(3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol (PubChem CID 122579933) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol.

Molecular Properties

Compound Name(3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol
PubChem CID122579933
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol
SMILESC=CC[C@]1(O)C(C)OCC(OCCCC)C1OCCCC
InChIInChI=1S/C17H32O4/c1-5-8-11-19-15-13-21-14(4)17(18,10-7-3)16(15)20-12-9-6-2/h7,14-16,18H,3,5-6,8-13H2,1-2,4H3/t14?,15?,16?,17-/m0/s1
InChIKeyVOKBIKURQJTBOD-GZUIOVLMSA-N
XLogP3.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol?
The IUPAC name of (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol (CID 122579933) is (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol.
What is the SMILES notation for (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol?
The canonical SMILES for (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol is C=CC[C@]1(O)C(C)OCC(OCCCC)C1OCCCC.
What is the InChIKey of (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol?
The InChIKey is VOKBIKURQJTBOD-GZUIOVLMSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-8-11-19-15-13-21-14(4)17(18,10-7-3)16(15)20-12-9-6-2/h7,14-16,18H,3,5-6,8-13H2,1-2,4H3/t14?,15?,16?,17-/m0/s1.
What are the key properties of (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol?
(3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol has a molecular weight of 300.44 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,5-dibutoxy-2-methyl-3-prop-2-enyloxan-3-ol is sourced from PubChem (CID 122579933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).