tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate

C22H40O4 — CID 10666743

IUPACtert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate
SMILESC=CC[C@@H]1C[C@H](CC[C@H](C)CCCCC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C22H40O4/c1-8-11-18-16-19(25-22(6,7)24-18)15-14-17(2)12-9-10-13-20(23)26-21(3,4)5/h8,17-19H,1,9-16H2,2-7H3/t17-,18-,19+/m1/s1
InChIKeyLFNBEVQJZKSJFL-QRVBRYPASA-N
MW368.56 g/mol
LogP5.79
Rot. Bonds10

About tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate

tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate (PubChem CID 10666743) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate.

Molecular Properties

Compound Nametert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate
PubChem CID10666743
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Nametert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate
SMILESC=CC[C@@H]1C[C@H](CC[C@H](C)CCCCC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C22H40O4/c1-8-11-18-16-19(25-22(6,7)24-18)15-14-17(2)12-9-10-13-20(23)26-21(3,4)5/h8,17-19H,1,9-16H2,2-7H3/t17-,18-,19+/m1/s1
InChIKeyLFNBEVQJZKSJFL-QRVBRYPASA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
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 tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate?
The IUPAC name of tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate (CID 10666743) is tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate.
What is the SMILES notation for tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate?
The canonical SMILES for tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate is C=CC[C@@H]1C[C@H](CC[C@H](C)CCCCC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate?
The InChIKey is LFNBEVQJZKSJFL-QRVBRYPASA-N. The full InChI is InChI=1S/C22H40O4/c1-8-11-18-16-19(25-22(6,7)24-18)15-14-17(2)12-9-10-13-20(23)26-21(3,4)5/h8,17-19H,1,9-16H2,2-7H3/t17-,18-,19+/m1/s1.
What are the key properties of tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate?
tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate has a molecular weight of 368.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-8-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]-6-methyloctanoate is sourced from PubChem (CID 10666743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).