(1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one

C21H30O5 — CID 163186419

IUPAC(1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one
SMILESC/C(=C\CC[C@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@@H](O)C[C@@H](C)CCCc1ccoc1
InChIInChI=1S/C21H30O5/c1-14(5-3-7-16-9-10-24-13-16)11-17(22)12-15(2)6-4-8-18-19-21(25-19)26-20(18)23/h6,9-10,13-14,17-19,21-22H,3-5,7-8,11-12H2,1-2H3/b15-6+/t14-,17-,18+,19+,21-/m0/s1
InChIKeyJHGHZDJBMQZTQN-DBDKBOJFSA-N
MW362.47 g/mol
LogP4.00
Rot. Bonds11

About (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one

(1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one (PubChem CID 163186419) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one
PubChem CID163186419
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one
SMILESC/C(=C\CC[C@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@@H](O)C[C@@H](C)CCCc1ccoc1
InChIInChI=1S/C21H30O5/c1-14(5-3-7-16-9-10-24-13-16)11-17(22)12-15(2)6-4-8-18-19-21(25-19)26-20(18)23/h6,9-10,13-14,17-19,21-22H,3-5,7-8,11-12H2,1-2H3/b15-6+/t14-,17-,18+,19+,21-/m0/s1
InChIKeyJHGHZDJBMQZTQN-DBDKBOJFSA-N
XLogP4.00
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one with MolForge

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Related Compounds

(6S,8S)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-ol
CID 163005288
3-[11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2-hydroxy-2H-furan-5-one
CID 74051391
(2S)-3-[(E,4R,6R)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-8-enyl]-2-hydroxy-2H-furan-5-one
CID 163190033
(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol
CID 70697981
(2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 163190362
(6E,10S,14E)-17-(furan-3-yl)-2,6,10,14-tetramethylheptadeca-6,14-diene-4,12-dione
CID 11280638
2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan
CID 145481477
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
(4R)-3-[6-(furan-3-yl)-3-methylhex-3-enyl]-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 162930245
6-(furan-3-yl)-2-methylhex-1-en-3-ol
CID 121218914
(3E,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-one
CID 15625486
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one (CID 163186419) is (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one is C/C(=C\CC[C@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@@H](O)C[C@@H](C)CCCc1ccoc1.
What is the InChIKey of (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one?
The InChIKey is JHGHZDJBMQZTQN-DBDKBOJFSA-N. The full InChI is InChI=1S/C21H30O5/c1-14(5-3-7-16-9-10-24-13-16)11-17(22)12-15(2)6-4-8-18-19-21(25-19)26-20(18)23/h6,9-10,13-14,17-19,21-22H,3-5,7-8,11-12H2,1-2H3/b15-6+/t14-,17-,18+,19+,21-/m0/s1.
What are the key properties of (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one?
(1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one has a molecular weight of 362.47 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[(E,6S,8S)-11-(furan-3-yl)-6-hydroxy-4,8-dimethylundec-3-enyl]-2,6-dioxabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 163186419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).