(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

C20H32O3 — CID 637420

IUPAC(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESC=C[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C
InChIInChI=1S/C20H32O3/c1-6-18(3,23)12-13-19(4)14(2)9-10-16-15(19)8-7-11-20(16,5)17(21)22/h6,8,14,16,23H,1,7,9-13H2,2-5H3,(H,21,22)/t14-,16+,18+,19+,20+/m1/s1
InChIKeyLRUXWKFVLKWKRF-KXAOQFNBSA-N
MW320.47 g/mol
LogP4.57
Rot. Bonds5

About (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid

(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 637420) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID637420
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
SMILESC=C[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C
InChIInChI=1S/C20H32O3/c1-6-18(3,23)12-13-19(4)14(2)9-10-16-15(19)8-7-11-20(16,5)17(21)22/h6,8,14,16,23H,1,7,9-13H2,2-5H3,(H,21,22)/t14-,16+,18+,19+,20+/m1/s1
InChIKeyLRUXWKFVLKWKRF-KXAOQFNBSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid (CID 637420) is (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid is C=C[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C.
What is the InChIKey of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is LRUXWKFVLKWKRF-KXAOQFNBSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-18(3,23)12-13-19(4)14(2)9-10-16-15(19)8-7-11-20(16,5)17(21)22/h6,8,14,16,23H,1,7,9-13H2,2-5H3,(H,21,22)/t14-,16+,18+,19+,20+/m1/s1.
What are the key properties of (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid?
(1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 637420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).