(4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one

C19H28O4 — CID 142008647

IUPAC(4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one
SMILESC[C@H]1C=CC2=C[C@@H](O)CC[C@@H]2[C@H]1CCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C19H28O4/c1-12-5-6-13-9-14(20)7-8-18(13)17(12)4-2-3-16-10-15(21)11-19(22)23-16/h5-6,9,12,14-18,20-21H,2-4,7-8,10-11H2,1H3/t12-,14-,15+,16+,17-,18-/m0/s1
InChIKeyFMQOJPJEBGMGFM-SDAJNKIFSA-N
MW320.43 g/mol
LogP2.74
Rot. Bonds4

About (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one (PubChem CID 142008647) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one
PubChem CID142008647
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one
SMILESC[C@H]1C=CC2=C[C@@H](O)CC[C@@H]2[C@H]1CCC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C19H28O4/c1-12-5-6-13-9-14(20)7-8-18(13)17(12)4-2-3-16-10-15(21)11-19(22)23-16/h5-6,9,12,14-18,20-21H,2-4,7-8,10-11H2,1H3/t12-,14-,15+,16+,17-,18-/m0/s1
InChIKeyFMQOJPJEBGMGFM-SDAJNKIFSA-N
XLogP2.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one (CID 142008647) is (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one is C[C@H]1C=CC2=C[C@@H](O)CC[C@@H]2[C@H]1CCC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one?
The InChIKey is FMQOJPJEBGMGFM-SDAJNKIFSA-N. The full InChI is InChI=1S/C19H28O4/c1-12-5-6-13-9-14(20)7-8-18(13)17(12)4-2-3-16-10-15(21)11-19(22)23-16/h5-6,9,12,14-18,20-21H,2-4,7-8,10-11H2,1H3/t12-,14-,15+,16+,17-,18-/m0/s1.
What are the key properties of (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one has a molecular weight of 320.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 142008647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).