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

C20H34O3 — CID 162924153

IUPAC(3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESC[C@H](CC[C@@]1(C)[C@H](C)CC=C2[C@@H]1CC[C@H](O)C2(C)C)CC(=O)O
InChIInChI=1S/C20H34O3/c1-13(12-18(22)23)10-11-20(5)14(2)6-7-15-16(20)8-9-17(21)19(15,3)4/h7,13-14,16-17,21H,6,8-12H2,1-5H3,(H,22,23)/t13-,14-,16+,17+,20+/m1/s1
InChIKeyQECQQOYTMQZCJY-ZNRGTERASA-N
MW322.49 g/mol
LogP4.65
Rot. Bonds5

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

(3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 162924153) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID162924153
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESC[C@H](CC[C@@]1(C)[C@H](C)CC=C2[C@@H]1CC[C@H](O)C2(C)C)CC(=O)O
InChIInChI=1S/C20H34O3/c1-13(12-18(22)23)10-11-20(5)14(2)6-7-15-16(20)8-9-17(21)19(15,3)4/h7,13-14,16-17,21H,6,8-12H2,1-5H3,(H,22,23)/t13-,14-,16+,17+,20+/m1/s1
InChIKeyQECQQOYTMQZCJY-ZNRGTERASA-N
XLogP4.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-
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3-Epikatonic Acid
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(+)-Isocupressic acid
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Eburicoic Acid
CID 73402
Methyl Ursolate
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3-Epioleanolic acid
CID 11869658
Trametenolic Acid
CID 12309443

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 162924153) is (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is C[C@H](CC[C@@]1(C)[C@H](C)CC=C2[C@@H]1CC[C@H](O)C2(C)C)CC(=O)O.
What is the InChIKey of (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is QECQQOYTMQZCJY-ZNRGTERASA-N. The full InChI is InChI=1S/C20H34O3/c1-13(12-18(22)23)10-11-20(5)14(2)6-7-15-16(20)8-9-17(21)19(15,3)4/h7,13-14,16-17,21H,6,8-12H2,1-5H3,(H,22,23)/t13-,14-,16+,17+,20+/m1/s1.
What are the key properties of (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 322.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S,2R,6S,8aR)-6-hydroxy-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 162924153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).