ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate

C16H24O6 — CID 53387048

IUPACethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H](C=C[C@H]1C)[C@@H]1O[C@H](C)OC[C@H]1O[C@H]2O
InChIInChI=1S/C16H24O6/c1-4-19-15(17)12-8(2)5-6-10-13(12)16(18)22-11-7-20-9(3)21-14(10)11/h5-6,8-14,16,18H,4,7H2,1-3H3/t8-,9-,10-,11-,12-,13-,14+,16-/m1/s1
InChIKeyOLQIHQHDLLLDII-SBKFYCFMSA-N
MW312.36 g/mol
LogP1.08
Rot. Bonds2

About ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate

ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate (PubChem CID 53387048) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
PubChem CID53387048
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H](C=C[C@H]1C)[C@@H]1O[C@H](C)OC[C@H]1O[C@H]2O
InChIInChI=1S/C16H24O6/c1-4-19-15(17)12-8(2)5-6-10-13(12)16(18)22-11-7-20-9(3)21-14(10)11/h5-6,8-14,16,18H,4,7H2,1-3H3/t8-,9-,10-,11-,12-,13-,14+,16-/m1/s1
InChIKeyOLQIHQHDLLLDII-SBKFYCFMSA-N
XLogP1.08
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate with MolForge

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Related Compounds

methyl (1S,2S,6S,8aR)-2-[3-[(2S,3R,4R)-2,4-dimethyl-5-oxooxolan-3-yl]propanoyl]-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 145975702
methyl (1S,2S,6S,8aR)-2-[3-[(2S,3R,4S)-2,4-dimethyl-5-oxooxolan-3-yl]propanoyl]-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 145977237
(1S,3S,9R,10S,11E,13E,15S,17R,19S,21S,22R)-1,3,15,21-tetrahydroxy-17-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,22-dimethyl-9-[(2R,3S,4S,5S,6S)-2,4,6-trihydroxy-3,5,8-trimethylnonyl]-8,23-dioxabicyclo[17.3.1]tricosa-11,13-dien-7-one
CID 168280161
(2R)-2-[(2S,3S)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid
CID 154497071
ethyl (2R,4aR,6aR,7R,8S,10aS,10bS)-2,8-dimethyl-6-oxo-4a,6a,7,8,10a,10b-hexahydro-4H-[1,3]dioxino[5,4-c]isochromene-7-carboxylate
CID 16220649
2-[8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid
CID 5320009
methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 15460344
2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-octadec-4-en-2-yloxyoxan-3-yl]ethyl]propanedioic acid
CID 57051583
methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 57577877
(4R,5S,6R,7S,9R,10R,11E,13E,16R)-7-hydroxy-7-(2-hydroxyethyl)-5-methoxy-6-(3-methoxy-4,5,6-trimethyloxan-2-yl)oxy-4,9,10,16-tetramethyl-1-oxacyclohexadeca-11,13-dien-2-one;rhodium
CID 59912162
(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid
CID 67397280
(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid
CID 67398765

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The IUPAC name of ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate (CID 53387048) is ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate.
What is the SMILES notation for ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The canonical SMILES for ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H](C=C[C@H]1C)[C@@H]1O[C@H](C)OC[C@H]1O[C@H]2O.
What is the InChIKey of ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
The InChIKey is OLQIHQHDLLLDII-SBKFYCFMSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-19-15(17)12-8(2)5-6-10-13(12)16(18)22-11-7-20-9(3)21-14(10)11/h5-6,8-14,16,18H,4,7H2,1-3H3/t8-,9-,10-,11-,12-,13-,14+,16-/m1/s1.
What are the key properties of ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate?
ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4aR,6R,6aR,7R,8R,10aR,10bS)-6-hydroxy-2,8-dimethyl-4,4a,6,6a,7,8,10a,10b-octahydro-[1,3]dioxino[5,4-c]isochromene-7-carboxylate is sourced from PubChem (CID 53387048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).