3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one

C16H24O5 — CID 11243413

IUPAC3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one
SMILESC=C[C@](O)(CC)[C@H]1OC(C)(C)O[C@@]1(CC)C1=CC(=O)OC1
InChIInChI=1S/C16H24O5/c1-6-15(18,7-2)13-16(8-3,21-14(4,5)20-13)11-9-12(17)19-10-11/h6,9,13,18H,1,7-8,10H2,2-5H3/t13-,15+,16+/m1/s1
InChIKeyKDSBORTZJHODJS-KBMXLJTQSA-N
MW296.36 g/mol
LogP2.10
Rot. Bonds5

About 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one

3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one (PubChem CID 11243413) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one
PubChem CID11243413
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one
SMILESC=C[C@](O)(CC)[C@H]1OC(C)(C)O[C@@]1(CC)C1=CC(=O)OC1
InChIInChI=1S/C16H24O5/c1-6-15(18,7-2)13-16(8-3,21-14(4,5)20-13)11-9-12(17)19-10-11/h6,9,13,18H,1,7-8,10H2,2-5H3/t13-,15+,16+/m1/s1
InChIKeyKDSBORTZJHODJS-KBMXLJTQSA-N
XLogP2.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

20-Methoxy-Fijianolide A
CID 56649407
(2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-1,7a-dihydroxy-1,3,5,6,7,7a-hexahydro-isobenzofuran-5-yl ester
CID 10038537
(2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-7a-hydroxy-1-methoxy-1,3,5,6,7,7a-hexahydro-isobenzofuran-5-yl ester
CID 44383535
(1S,2R,8R,10E,14S,15R)-2-hydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 10936554
(1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 101138865
[(1R,2S,3R,8S,10E,14R,15S)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] butanoate
CID 101138866
(1R,2S,3R,8S,10E,14R,15S)-2,3,8-trihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 101138868
(1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
CID 101138869
Erythronolide I
CID 101462360
[(1R,2S,3R,10Z,14R,15S)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
CID 102010172
Mucorinic acid A
CID 139591218
Mucorinic acid B
CID 139591219

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one?
The IUPAC name of 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one (CID 11243413) is 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one is C=C[C@](O)(CC)[C@H]1OC(C)(C)O[C@@]1(CC)C1=CC(=O)OC1.
What is the InChIKey of 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one?
The InChIKey is KDSBORTZJHODJS-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H24O5/c1-6-15(18,7-2)13-16(8-3,21-14(4,5)20-13)11-9-12(17)19-10-11/h6,9,13,18H,1,7-8,10H2,2-5H3/t13-,15+,16+/m1/s1.
What are the key properties of 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one?
3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one has a molecular weight of 296.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-4-ethyl-5-[(3R)-3-hydroxypent-1-en-3-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2H-furan-5-one is sourced from PubChem (CID 11243413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).