[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate

C20H30O7 — CID 163187834

IUPAC[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C[C@H]4[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]4(CO)O3
InChIInChI=1S/C20H30O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h10-15,21,24H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,18-,19+,20-/m1/s1
InChIKeyAXGKPQRDFHOGSC-HTHYMEQJSA-N
MW382.45 g/mol
LogP1.19
Rot. Bonds4

About [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate

[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate (PubChem CID 163187834) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate
PubChem CID163187834
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C[C@H]4[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]4(CO)O3
InChIInChI=1S/C20H30O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h10-15,21,24H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,18-,19+,20-/m1/s1
InChIKeyAXGKPQRDFHOGSC-HTHYMEQJSA-N
XLogP1.19
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate
CID 14527105
[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
CID 102117103
[2-Hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] 2-methylbut-2-enoate
CID 163090462
[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 163090463
(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11221961
Florigrandin
CID 216331
[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 2-methylbutanoate
CID 46174179
ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate
CID 46849621
Igzfddwtaazkkr-jegudagusa-
CID 23256404
(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 58971253
(1S,2R,3R,4S,6S,7S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 59561873
(1S,2S,3R,6S,7S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 59561874

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate (CID 163187834) is [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C[C@H]4[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]4(CO)O3.
What is the InChIKey of [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is AXGKPQRDFHOGSC-HTHYMEQJSA-N. The full InChI is InChI=1S/C20H30O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h10-15,21,24H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,18-,19+,20-/m1/s1.
What are the key properties of [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate?
[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 382.45 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 163187834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).