(1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid

C15H24O5 — CID 101169343

IUPAC(1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](C(=O)O)[C@](C)(O)[C@@H](O)[C@H]3O[C@@]312
InChIInChI=1S/C15H24O5/c1-12(2)6-5-7-13(3)8(11(17)18)14(4,19)9(16)10-15(12,13)20-10/h8-10,16,19H,5-7H2,1-4H3,(H,17,18)/t8-,9+,10-,13-,14+,15+/m1/s1
InChIKeyGKVUZACNCGFJIR-OTSMLXFPSA-N
MW284.35 g/mol
LogP1.17
Rot. Bonds1

About (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid

(1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid (PubChem CID 101169343) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid.

Molecular Properties

Compound Name(1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
PubChem CID101169343
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
SMILESCC1(C)CCC[C@]2(C)[C@@H](C(=O)O)[C@](C)(O)[C@@H](O)[C@H]3O[C@@]312
InChIInChI=1S/C15H24O5/c1-12(2)6-5-7-13(3)8(11(17)18)14(4,19)9(16)10-15(12,13)20-10/h8-10,16,19H,5-7H2,1-4H3,(H,17,18)/t8-,9+,10-,13-,14+,15+/m1/s1
InChIKeyGKVUZACNCGFJIR-OTSMLXFPSA-N
XLogP1.17
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid?
The IUPAC name of (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid (CID 101169343) is (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid.
What is the SMILES notation for (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid?
The canonical SMILES for (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid is CC1(C)CCC[C@]2(C)[C@@H](C(=O)O)[C@](C)(O)[C@@H](O)[C@H]3O[C@@]312.
What is the InChIKey of (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid?
The InChIKey is GKVUZACNCGFJIR-OTSMLXFPSA-N. The full InChI is InChI=1S/C15H24O5/c1-12(2)6-5-7-13(3)8(11(17)18)14(4,19)9(16)10-15(12,13)20-10/h8-10,16,19H,5-7H2,1-4H3,(H,17,18)/t8-,9+,10-,13-,14+,15+/m1/s1.
What are the key properties of (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid?
(1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 1.17, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2S,3S,4R,4aR,8aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid is sourced from PubChem (CID 101169343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).