(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide

C37H67NO5 — CID 159288385

IUPAC(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
SMILESC=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(=O)N(C)OC.C=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(C)=O
InChIInChI=1S/C19H35NO3.C18H32O2/c1-7-8-9-17-13-15(3)18(23-17)11-10-14(2)12-16(4)19(21)20(5)22-6;1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h14,16-18H,3,7-13H2,1-2,4-6H3;13-14,17-18H,4,6-12H2,1-3,5H3/t14?,16-,17+,18?;13?,14-,17+,18?/m11/s1
InChIKeyKZUKPGUPFNNMHZ-SUKZABSNSA-N
MW605.95 g/mol
LogP9.27
Rot. Bonds19

About (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide

(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide (PubChem CID 159288385) has the molecular formula C37H67NO5 and a molecular weight of 605.95 g/mol. Its IUPAC name is (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide.

Molecular Properties

Compound Name(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
PubChem CID159288385
Molecular FormulaC37H67NO5
Molecular Weight605.95 g/mol
Exact Mass605.50
IUPAC Name(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
SMILESC=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(=O)N(C)OC.C=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(C)=O
InChIInChI=1S/C19H35NO3.C18H32O2/c1-7-8-9-17-13-15(3)18(23-17)11-10-14(2)12-16(4)19(21)20(5)22-6;1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h14,16-18H,3,7-13H2,1-2,4-6H3;13-14,17-18H,4,6-12H2,1-3,5H3/t14?,16-,17+,18?;13?,14-,17+,18?/m11/s1
InChIKeyKZUKPGUPFNNMHZ-SUKZABSNSA-N
XLogP9.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.95
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(5-butyl-3-methylideneoxolan-2-yl)-N-methoxy-N,2-dimethylhexanamide
CID 58991011
5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane
CID 18716228
(4R)-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
CID 58077855
(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one
CID 89282812
(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
CID 58077700
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
CID 90211081
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
CID 88913790
(2R)-N-methoxy-N,2-dimethyl-6-[(5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]-4-oxohexanamide
CID 167099099
[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58991074
N-methoxy-N,2,4-trimethylpentanamide
CID 161245608
(3R,5R)-1-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 129031595
methyl (2S)-6-[(2S,5R)-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-2-methylhexanoate
CID 138976280

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
The IUPAC name of (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide (CID 159288385) is (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide.
What is the SMILES notation for (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
The canonical SMILES for (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide is C=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(=O)N(C)OC.C=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(C)=O.
What is the InChIKey of (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
The InChIKey is KZUKPGUPFNNMHZ-SUKZABSNSA-N. The full InChI is InChI=1S/C19H35NO3.C18H32O2/c1-7-8-9-17-13-15(3)18(23-17)11-10-14(2)12-16(4)19(21)20(5)22-6;1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h14,16-18H,3,7-13H2,1-2,4-6H3;13-14,17-18H,4,6-12H2,1-3,5H3/t14?,16-,17+,18?;13?,14-,17+,18?/m11/s1.
What are the key properties of (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide?
(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide has a molecular weight of 605.95 g/mol, XLogP of 9.27, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide is sourced from PubChem (CID 159288385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).