(3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

C18H27O5- — CID 134716715

IUPAC(3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C18H28O5/c1-11-5-6-12-3-2-4-16(21)18(12)15(11)8-7-13(19)9-14(20)10-17(22)23/h3,5-6,11,13-16,18-21H,2,4,7-10H2,1H3,(H,22,23)/p-1/t11-,13+,14+,15-,16-,18-/m0/s1
InChIKeyCKSMAJWSIYUHLV-DZSDEGEFSA-M
MW323.41 g/mol
LogP0.54
Rot. Bonds7

About (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 134716715) has the molecular formula C18H27O5- and a molecular weight of 323.41 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
PubChem CID134716715
Molecular FormulaC18H27O5-
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Name(3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
SMILESC[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C18H28O5/c1-11-5-6-12-3-2-4-16(21)18(12)15(11)8-7-13(19)9-14(20)10-17(22)23/h3,5-6,11,13-16,18-21H,2,4,7-10H2,1H3,(H,22,23)/p-1/t11-,13+,14+,15-,16-,18-/m0/s1
InChIKeyCKSMAJWSIYUHLV-DZSDEGEFSA-M
XLogP0.54
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate (CID 134716715) is (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is CKSMAJWSIYUHLV-DZSDEGEFSA-M. The full InChI is InChI=1S/C18H28O5/c1-11-5-6-12-3-2-4-16(21)18(12)15(11)8-7-13(19)9-14(20)10-17(22)23/h3,5-6,11,13-16,18-21H,2,4,7-10H2,1H3,(H,22,23)/p-1/t11-,13+,14+,15-,16-,18-/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 323.41 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 134716715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).