(2S)-4-[(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 67235036

IUPAC(2S)-4-[(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
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](CC[C@H](C)C(=O)O)C1
InChIInChI=1S/C24H36O5/c1-14-10-17-6-4-15(2)21(9-8-20-12-19(25)13-22(26)29-20)23(17)18(11-14)7-5-16(3)24(27)28/h4,6,10,14-16,18-21,23,25H,5,7-9,11-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,20+,21-,23+/m0/s1
InChIKeyVZKYTZIPFRVAOS-SXJBNWDKSA-N
MW404.55 g/mol
LogP4.35
Rot. Bonds7

About (2S)-4-[(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)-4-[(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 67235036) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (2S)-4-[(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)-4-[(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 CID67235036
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(2S)-4-[(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
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](CC[C@H](C)C(=O)O)C1
InChIInChI=1S/C24H36O5/c1-14-10-17-6-4-15(2)21(9-8-20-12-19(25)13-22(26)29-20)23(17)18(11-14)7-5-16(3)24(27)28/h4,6,10,14-16,18-21,23,25H,5,7-9,11-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,20+,21-,23+/m0/s1
InChIKeyVZKYTZIPFRVAOS-SXJBNWDKSA-N
XLogP4.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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)-4-[(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(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)-4-[(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 67235036) is (2S)-4-[(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)-4-[(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)-4-[(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 C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](CC[C@H](C)C(=O)O)C1.
What is the InChIKey of (2S)-4-[(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 VZKYTZIPFRVAOS-SXJBNWDKSA-N. The full InChI is InChI=1S/C24H36O5/c1-14-10-17-6-4-15(2)21(9-8-20-12-19(25)13-22(26)29-20)23(17)18(11-14)7-5-16(3)24(27)28/h4,6,10,14-16,18-21,23,25H,5,7-9,11-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,20+,21-,23+/m0/s1.
What are the key properties of (2S)-4-[(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)-4-[(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, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(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 67235036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).