2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

C21H34O5 — CID 93061527

IUPAC2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@H]2[C@](C)(CCC[C@@]2(C)O)[C@H](OC(=O)C[C@@H](C)CC)C1
InChIInChI=1S/C21H34O5/c1-6-13(2)10-18(22)26-17-12-15(14(3)19(23)24)11-16-20(17,4)8-7-9-21(16,5)25/h13,15-17,25H,3,6-12H2,1-2,4-5H3,(H,23,24)/t13-,15+,16+,17+,20-,21+/m0/s1
InChIKeyVOGZHCQKYXJSRT-RPKSIXBKSA-N
MW366.50 g/mol
LogP3.94
Rot. Bonds6

About 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 93061527) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID93061527
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1C[C@@H]2[C@](C)(CCC[C@@]2(C)O)[C@H](OC(=O)C[C@@H](C)CC)C1
InChIInChI=1S/C21H34O5/c1-6-13(2)10-18(22)26-17-12-15(14(3)19(23)24)11-16-20(17,4)8-7-9-21(16,5)25/h13,15-17,25H,3,6-12H2,1-2,4-5H3,(H,23,24)/t13-,15+,16+,17+,20-,21+/m0/s1
InChIKeyVOGZHCQKYXJSRT-RPKSIXBKSA-N
XLogP3.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic 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 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 93061527) is 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1C[C@@H]2[C@](C)(CCC[C@@]2(C)O)[C@H](OC(=O)C[C@@H](C)CC)C1.
What is the InChIKey of 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is VOGZHCQKYXJSRT-RPKSIXBKSA-N. The full InChI is InChI=1S/C21H34O5/c1-6-13(2)10-18(22)26-17-12-15(14(3)19(23)24)11-16-20(17,4)8-7-9-21(16,5)25/h13,15-17,25H,3,6-12H2,1-2,4-5H3,(H,23,24)/t13-,15+,16+,17+,20-,21+/m0/s1.
What are the key properties of 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 366.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,4aS,8R,8aR)-8-hydroxy-4a,8-dimethyl-4-[(3S)-3-methylpentanoyl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 93061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).