(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

C22H30O4 — CID 163081021

IUPAC(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC(=CCCc1ccoc1)CC=C[C@@]1(C)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C22H30O4/c1-17(6-4-8-18-11-15-24-16-18)7-5-12-21(2)13-9-19(25-21)22(3)14-10-20(23)26-22/h5-6,11-12,15-16,19H,4,7-10,13-14H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyKJTXBIXWWIZNLF-HJNYFJLDSA-N
MW358.48 g/mol
LogP5.14
Rot. Bonds7

About (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 163081021) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID163081021
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC(=CCCc1ccoc1)CC=C[C@@]1(C)CC[C@H]([C@]2(C)CCC(=O)O2)O1
InChIInChI=1S/C22H30O4/c1-17(6-4-8-18-11-15-24-16-18)7-5-12-21(2)13-9-19(25-21)22(3)14-10-20(23)26-22/h5-6,11-12,15-16,19H,4,7-10,13-14H2,1-3H3/t19-,21+,22+/m1/s1
InChIKeyKJTXBIXWWIZNLF-HJNYFJLDSA-N
XLogP5.14
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,8,12,16-tetramethylicosa-3,7,11,15,18-pentaenyl)furan
CID 123271436
3-[4-methyl-6-(2,2,6-trimethylcyclohexylidene)hex-3-enyl]furan
CID 73196075
5-[11-(furan-3-yl)-1-hydroxy-6-methoxy-4,8-dimethylundeca-4,8-dienyl]-5-methyloxolan-2-one
CID 75045987
(4R)-3-[6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 162930245
3-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]furan
CID 72726849
5-[5-(bromomethyl)-5-hydroxyoxolan-2-yl]-5-methyloxolan-2-one
CID 12944769
3-(4,8,12,16-tetramethylhenicosa-3,7,11,15,19-pentaenyl)furan
CID 123177359
(2S)-2-[(E)-6-(furan-3-yl)-3-methylhex-3-enyl]-1,3,3-trimethylcyclohexan-1-ol
CID 5387251
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
(5S)-5-[(2R,5R)-5-ethyl-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-methyloxolan-2-one
CID 10999191
3-(4,8,12,16-tetramethylnonadeca-3,7,11,15-tetraen-18-ynyl)furan
CID 123470713
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (CID 163081021) is (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is CC(=CCCc1ccoc1)CC=C[C@@]1(C)CC[C@H]([C@]2(C)CCC(=O)O2)O1.
What is the InChIKey of (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is KJTXBIXWWIZNLF-HJNYFJLDSA-N. The full InChI is InChI=1S/C22H30O4/c1-17(6-4-8-18-11-15-24-16-18)7-5-12-21(2)13-9-19(25-21)22(3)14-10-20(23)26-22/h5-6,11-12,15-16,19H,4,7-10,13-14H2,1-3H3/t19-,21+,22+/m1/s1.
What are the key properties of (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 358.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5R)-5-[7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 163081021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).