(2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol

C19H35IO2 — CID 89372565

IUPAC(2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol
SMILESCC(C)[C@]1(C)[C@H]2[C@H](C)[C@@H](CC[C@@H](C)CI)O[C@@]2(O)CC1(C)C
InChIInChI=1S/C19H35IO2/c1-12(2)18(7)16-14(4)15(9-8-13(3)10-20)22-19(16,21)11-17(18,5)6/h12-16,21H,8-11H2,1-7H3/t13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyCFLXQETUBSMWIZ-AUTURXRWSA-N
MW422.39 g/mol
LogP5.27
Rot. Bonds5

About (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol

(2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol (PubChem CID 89372565) has the molecular formula C19H35IO2 and a molecular weight of 422.39 g/mol. Its IUPAC name is (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol.

Molecular Properties

Compound Name(2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol
PubChem CID89372565
Molecular FormulaC19H35IO2
Molecular Weight422.39 g/mol
Exact Mass422.17
IUPAC Name(2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol
SMILESCC(C)[C@]1(C)[C@H]2[C@H](C)[C@@H](CC[C@@H](C)CI)O[C@@]2(O)CC1(C)C
InChIInChI=1S/C19H35IO2/c1-12(2)18(7)16-14(4)15(9-8-13(3)10-20)22-19(16,21)11-17(18,5)6/h12-16,21H,8-11H2,1-7H3/t13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyCFLXQETUBSMWIZ-AUTURXRWSA-N
XLogP5.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol?
The IUPAC name of (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol (CID 89372565) is (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol.
What is the SMILES notation for (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol?
The canonical SMILES for (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol is CC(C)[C@]1(C)[C@H]2[C@H](C)[C@@H](CC[C@@H](C)CI)O[C@@]2(O)CC1(C)C.
What is the InChIKey of (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol?
The InChIKey is CFLXQETUBSMWIZ-AUTURXRWSA-N. The full InChI is InChI=1S/C19H35IO2/c1-12(2)18(7)16-14(4)15(9-8-13(3)10-20)22-19(16,21)11-17(18,5)6/h12-16,21H,8-11H2,1-7H3/t13-,14-,15-,16-,18-,19+/m1/s1.
What are the key properties of (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol?
(2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol has a molecular weight of 422.39 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,4R,6aS)-2-[(3R)-4-iodo-3-methylbutyl]-3,4,5,5-tetramethyl-4-propan-2-yl-2,3,3a,6-tetrahydrocyclopenta[b]furan-6a-ol is sourced from PubChem (CID 89372565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).