(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid

C24H36O5 — CID 66694447

IUPAC(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid
SMILESCC[C@](C)(C(=O)O)[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21
InChIInChI=1S/C24H36O5/c1-5-24(4,23(27)28)20-11-14(2)10-16-7-6-15(3)19(22(16)20)9-8-18-12-17(25)13-21(26)29-18/h6-7,10,14-15,17-20,22,25H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22+,24-/m0/s1
InChIKeyRDVSDHLBAZPHRT-FEBKRYJVSA-N
MW404.55 g/mol
LogP4.35
Rot. Bonds6

About (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid

(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid (PubChem CID 66694447) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid
PubChem CID66694447
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid
SMILESCC[C@](C)(C(=O)O)[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21
InChIInChI=1S/C24H36O5/c1-5-24(4,23(27)28)20-11-14(2)10-16-7-6-15(3)19(22(16)20)9-8-18-12-17(25)13-21(26)29-18/h6-7,10,14-15,17-20,22,25H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22+,24-/m0/s1
InChIKeyRDVSDHLBAZPHRT-FEBKRYJVSA-N
XLogP4.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid (CID 66694447) is (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid is CC[C@](C)(C(=O)O)[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21.
What is the InChIKey of (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid?
The InChIKey is RDVSDHLBAZPHRT-FEBKRYJVSA-N. The full InChI is InChI=1S/C24H36O5/c1-5-24(4,23(27)28)20-11-14(2)10-16-7-6-15(3)19(22(16)20)9-8-18-12-17(25)13-21(26)29-18/h6-7,10,14-15,17-20,22,25H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,17+,18+,19-,20-,22+,24-/m0/s1.
What are the key properties of (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid?
(2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid has a molecular weight of 404.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 66694447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).