(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C24H38O7 — CID 118753580

IUPAC(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIInChI=1S/C24H38O7/c1-5-14(2)23(29)31-20-13-24(4,30)12-16-7-6-15(3)19(22(16)20)9-8-17(25)10-18(26)11-21(27)28/h6-7,12,14-15,17-20,22,25-26,30H,5,8-11,13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1
InChIKeyULAAPVRVEVCSJH-QOPMPQMQSA-N
MW438.56 g/mol
LogP2.83
Rot. Bonds10

About (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 118753580) has the molecular formula C24H38O7 and a molecular weight of 438.56 g/mol. Its IUPAC name is (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID118753580
Molecular FormulaC24H38O7
Molecular Weight438.56 g/mol
Exact Mass438.26
IUPAC Name(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIInChI=1S/C24H38O7/c1-5-14(2)23(29)31-20-13-24(4,30)12-16-7-6-15(3)19(22(16)20)9-8-17(25)10-18(26)11-21(27)28/h6-7,12,14-15,17-20,22,25-26,30H,5,8-11,13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1
InChIKeyULAAPVRVEVCSJH-QOPMPQMQSA-N
XLogP2.83
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 118753580) is (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21.
What is the InChIKey of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is ULAAPVRVEVCSJH-QOPMPQMQSA-N. The full InChI is InChI=1S/C24H38O7/c1-5-14(2)23(29)31-20-13-24(4,30)12-16-7-6-15(3)19(22(16)20)9-8-17(25)10-18(26)11-21(27)28/h6-7,12,14-15,17-20,22,25-26,30H,5,8-11,13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1.
What are the key properties of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 438.56 g/mol, XLogP of 2.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 118753580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).