(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid

C20H34O4 — CID 58825214

IUPAC(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid
SMILESCC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)C(=O)O)O[C@@]3(O)C[C@@]12C
InChIInChI=1S/C20H34O4/c1-11(17(21)22)7-8-15-14(4)16-19(6)13(3)9-12(2)18(19,5)10-20(16,23)24-15/h11-16,23H,7-10H2,1-6H3,(H,21,22)/t11-,12?,13?,14-,15-,16-,18+,19-,20+/m1/s1
InChIKeyDFJKRJVMSBJJKE-KEZCCNQJSA-N
MW338.49 g/mol
LogP3.92
Rot. Bonds4

About (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid

(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid (PubChem CID 58825214) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid
PubChem CID58825214
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid
SMILESCC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)C(=O)O)O[C@@]3(O)C[C@@]12C
InChIInChI=1S/C20H34O4/c1-11(17(21)22)7-8-15-14(4)16-19(6)13(3)9-12(2)18(19,5)10-20(16,23)24-15/h11-16,23H,7-10H2,1-6H3,(H,21,22)/t11-,12?,13?,14-,15-,16-,18+,19-,20+/m1/s1
InChIKeyDFJKRJVMSBJJKE-KEZCCNQJSA-N
XLogP3.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid?
The IUPAC name of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid (CID 58825214) is (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid is CC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)C(=O)O)O[C@@]3(O)C[C@@]12C.
What is the InChIKey of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid?
The InChIKey is DFJKRJVMSBJJKE-KEZCCNQJSA-N. The full InChI is InChI=1S/C20H34O4/c1-11(17(21)22)7-8-15-14(4)16-19(6)13(3)9-12(2)18(19,5)10-20(16,23)24-15/h11-16,23H,7-10H2,1-6H3,(H,21,22)/t11-,12?,13?,14-,15-,16-,18+,19-,20+/m1/s1.
What are the key properties of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid?
(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid has a molecular weight of 338.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-7a-hydroxy-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-2-yl]-2-methylbutanoic acid is sourced from PubChem (CID 58825214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).