(2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one

C20H30O6 — CID 139093093

IUPAC(2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H]([C@H](O)[C@@](C)(O)CCC[C@@H](C)C2=CC(=O)C(C)(C)O2)C1
InChIInChI=1S/C20H30O6/c1-12-9-15(25-17(22)10-12)18(23)20(5,24)8-6-7-13(2)14-11-16(21)19(3,4)26-14/h10-11,13,15,18,23-24H,6-9H2,1-5H3/t13-,15+,18+,20+/m1/s1
InChIKeyMQQVTOIWYZTLDN-VQUGOPFGSA-N
MW366.45 g/mol
LogP2.43
Rot. Bonds7

About (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one

(2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 139093093) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID139093093
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)O[C@H]([C@H](O)[C@@](C)(O)CCC[C@@H](C)C2=CC(=O)C(C)(C)O2)C1
InChIInChI=1S/C20H30O6/c1-12-9-15(25-17(22)10-12)18(23)20(5,24)8-6-7-13(2)14-11-16(21)19(3,4)26-14/h10-11,13,15,18,23-24H,6-9H2,1-5H3/t13-,15+,18+,20+/m1/s1
InChIKeyMQQVTOIWYZTLDN-VQUGOPFGSA-N
XLogP2.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(2R)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 71726329
Nemoralisin
CID 73354988
(2S)-2-[(E,3S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-3-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 71726328
(1S,2E,6S,8S,9S,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10711640
(1S,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 11186677
(1R,2S,9S,10E,14S,15S)-15-hydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 11244543
6-[(1E,3E,5E)-6-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]hexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
CID 171357161
(2R)-2-[(E,6S)-6-(5,5-dimethyl-4-oxofuran-2-yl)-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
CID 92476759
CID 124222284
CID 124222284
[(6Z,9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
CID 163189064
Spiromarmycin
CID 169492587
6-(6-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-1,2-dihydroxy-2-methylheptyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
CID 138454568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one (CID 139093093) is (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)O[C@H]([C@H](O)[C@@](C)(O)CCC[C@@H](C)C2=CC(=O)C(C)(C)O2)C1.
What is the InChIKey of (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is MQQVTOIWYZTLDN-VQUGOPFGSA-N. The full InChI is InChI=1S/C20H30O6/c1-12-9-15(25-17(22)10-12)18(23)20(5,24)8-6-7-13(2)14-11-16(21)19(3,4)26-14/h10-11,13,15,18,23-24H,6-9H2,1-5H3/t13-,15+,18+,20+/m1/s1.
What are the key properties of (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one?
(2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 366.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2S,6R)-6-(5,5-dimethyl-4-oxofuran-2-yl)-1,2-dihydroxy-2-methylheptyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 139093093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).