(2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one

C25H46O6 — CID 89226195

IUPAC(2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one
SMILESC=CCO[C@@H]1C(=O)C(OCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C25H46O6/c1-6-11-16-28-22-20(26)21(27-15-10-5)23(29-17-12-7-2)25(31-19-14-9-4)24(22)30-18-13-8-3/h10,21-25H,5-9,11-19H2,1-4H3/t21-,22?,23+,24-,25-/m1/s1
InChIKeyFVTBHFQJCLIRQL-FTNPEVCGSA-N
MW442.64 g/mol
LogP4.88
Rot. Bonds19

About (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one

(2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one (PubChem CID 89226195) has the molecular formula C25H46O6 and a molecular weight of 442.64 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one
PubChem CID89226195
Molecular FormulaC25H46O6
Molecular Weight442.64 g/mol
Exact Mass442.33
IUPAC Name(2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one
SMILESC=CCO[C@@H]1C(=O)C(OCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C25H46O6/c1-6-11-16-28-22-20(26)21(27-15-10-5)23(29-17-12-7-2)25(31-19-14-9-4)24(22)30-18-13-8-3/h10,21-25H,5-9,11-19H2,1-4H3/t21-,22?,23+,24-,25-/m1/s1
InChIKeyFVTBHFQJCLIRQL-FTNPEVCGSA-N
XLogP4.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one (CID 89226195) is (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one is C=CCO[C@@H]1C(=O)C(OCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one?
The InChIKey is FVTBHFQJCLIRQL-FTNPEVCGSA-N. The full InChI is InChI=1S/C25H46O6/c1-6-11-16-28-22-20(26)21(27-15-10-5)23(29-17-12-7-2)25(31-19-14-9-4)24(22)30-18-13-8-3/h10,21-25H,5-9,11-19H2,1-4H3/t21-,22?,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one?
(2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one has a molecular weight of 442.64 g/mol, XLogP of 4.88, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2,3,4,5-tetrabutoxy-6-prop-2-enoxycyclohexan-1-one is sourced from PubChem (CID 89226195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).