(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid

C38H58O11 — CID 91326790

IUPAC(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
SMILESCO[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.CO[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)C21
InChIInChI=1S/C19H30O6.C19H28O5/c1-11-3-4-12-7-14(21)9-17(25-2)19(12)16(11)6-5-13(20)8-15(22)10-18(23)24;1-11-3-4-12-7-13(20)9-17(23-2)19(12)16(11)6-5-15-8-14(21)10-18(22)24-15/h3-4,7,11,13-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24);3-4,7,11,13-17,19-21H,5-6,8-10H2,1-2H3/t11-,13+,14+,15+,16-,17-,19?;11-,13-,14+,15+,16-,17-,19-/m00/s1
InChIKeyJFGCTQNKAAOHRM-TWXFISHESA-N
MW690.87 g/mol
LogP3.47
Rot. Bonds12

About (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid

(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid (PubChem CID 91326790) has the molecular formula C38H58O11 and a molecular weight of 690.87 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
PubChem CID91326790
Molecular FormulaC38H58O11
Molecular Weight690.87 g/mol
Exact Mass690.40
IUPAC Name(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
SMILESCO[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.CO[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)C21
InChIInChI=1S/C19H30O6.C19H28O5/c1-11-3-4-12-7-14(21)9-17(25-2)19(12)16(11)6-5-13(20)8-15(22)10-18(23)24;1-11-3-4-12-7-13(20)9-17(23-2)19(12)16(11)6-5-15-8-14(21)10-18(22)24-15/h3-4,7,11,13-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24);3-4,7,11,13-17,19-21H,5-6,8-10H2,1-2H3/t11-,13+,14+,15+,16-,17-,19?;11-,13-,14+,15+,16-,17-,19-/m00/s1
InChIKeyJFGCTQNKAAOHRM-TWXFISHESA-N
XLogP3.47
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
The IUPAC name of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid (CID 91326790) is (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid.
What is the SMILES notation for (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
The canonical SMILES for (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid is CO[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.CO[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)C21.
What is the InChIKey of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
The InChIKey is JFGCTQNKAAOHRM-TWXFISHESA-N. The full InChI is InChI=1S/C19H30O6.C19H28O5/c1-11-3-4-12-7-14(21)9-17(25-2)19(12)16(11)6-5-13(20)8-15(22)10-18(23)24;1-11-3-4-12-7-13(20)9-17(23-2)19(12)16(11)6-5-15-8-14(21)10-18(22)24-15/h3-4,7,11,13-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24);3-4,7,11,13-17,19-21H,5-6,8-10H2,1-2H3/t11-,13+,14+,15+,16-,17-,19?;11-,13-,14+,15+,16-,17-,19-/m00/s1.
What are the key properties of (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid?
(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid has a molecular weight of 690.87 g/mol, XLogP of 3.47, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-8-methoxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid is sourced from PubChem (CID 91326790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).