(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol

C20H36O2 — CID 58825203

IUPAC(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol
SMILESCC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)CO)O[C@H]3C[C@@]12C
InChIInChI=1S/C20H36O2/c1-12(11-21)7-8-16-15(4)18-17(22-16)10-19(5)13(2)9-14(3)20(18,19)6/h12-18,21H,7-11H2,1-6H3/t12-,13?,14?,15-,16-,17+,18+,19+,20-/m1/s1
InChIKeySBFUFEBILJIGOF-HORSDLIXSA-N
MW308.51 g/mol
LogP4.51
Rot. Bonds4

About (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol

(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol (PubChem CID 58825203) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol
PubChem CID58825203
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol
SMILESCC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)CO)O[C@H]3C[C@@]12C
InChIInChI=1S/C20H36O2/c1-12(11-21)7-8-16-15(4)18-17(22-16)10-19(5)13(2)9-14(3)20(18,19)6/h12-18,21H,7-11H2,1-6H3/t12-,13?,14?,15-,16-,17+,18+,19+,20-/m1/s1
InChIKeySBFUFEBILJIGOF-HORSDLIXSA-N
XLogP4.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol?
The IUPAC name of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol (CID 58825203) is (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol is CC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)CO)O[C@H]3C[C@@]12C.
What is the InChIKey of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol?
The InChIKey is SBFUFEBILJIGOF-HORSDLIXSA-N. The full InChI is InChI=1S/C20H36O2/c1-12(11-21)7-8-16-15(4)18-17(22-16)10-19(5)13(2)9-14(3)20(18,19)6/h12-18,21H,7-11H2,1-6H3/t12-,13?,14?,15-,16-,17+,18+,19+,20-/m1/s1.
What are the key properties of (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol?
(2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol has a molecular weight of 308.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2R,3S,3aR,3bR,6aS,7aS)-3,3b,4,6,6a-pentamethyl-2,3,3a,4,5,6,7,7a-octahydropentaleno[2,1-b]furan-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 58825203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).