(2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol

C36H54O3Si — CID 58825241

IUPAC(2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol
SMILESCC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@]3(O)C[C@@]12C
InChIInChI=1S/C36H54O3Si/c1-25(23-38-40(33(5,6)7,29-16-12-10-13-17-29)30-18-14-11-15-19-30)20-21-31-28(4)32-35(9)27(3)22-26(2)34(35,8)24-36(32,37)39-31/h10-19,25-28,31-32,37H,20-24H2,1-9H3/t25-,26?,27?,28-,31-,32-,34+,35-,36+/m1/s1
InChIKeyJXPZDZQGBGJVEW-DIDGQPGXSA-N
MW562.91 g/mol
LogP7.41
Rot. Bonds8

About (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol

(2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol (PubChem CID 58825241) has the molecular formula C36H54O3Si and a molecular weight of 562.91 g/mol. Its IUPAC name is (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol.

Molecular Properties

Compound Name(2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol
PubChem CID58825241
Molecular FormulaC36H54O3Si
Molecular Weight562.91 g/mol
Exact Mass562.38
IUPAC Name(2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol
SMILESCC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@]3(O)C[C@@]12C
InChIInChI=1S/C36H54O3Si/c1-25(23-38-40(33(5,6)7,29-16-12-10-13-17-29)30-18-14-11-15-19-30)20-21-31-28(4)32-35(9)27(3)22-26(2)34(35,8)24-36(32,37)39-31/h10-19,25-28,31-32,37H,20-24H2,1-9H3/t25-,26?,27?,28-,31-,32-,34+,35-,36+/m1/s1
InChIKeyJXPZDZQGBGJVEW-DIDGQPGXSA-N
XLogP7.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.91
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol?
The IUPAC name of (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol (CID 58825241) is (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol.
What is the SMILES notation for (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol?
The canonical SMILES for (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol is CC1CC(C)[C@]2(C)[C@H]3[C@H](C)[C@@H](CC[C@@H](C)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@]3(O)C[C@@]12C.
What is the InChIKey of (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol?
The InChIKey is JXPZDZQGBGJVEW-DIDGQPGXSA-N. The full InChI is InChI=1S/C36H54O3Si/c1-25(23-38-40(33(5,6)7,29-16-12-10-13-17-29)30-18-14-11-15-19-30)20-21-31-28(4)32-35(9)27(3)22-26(2)34(35,8)24-36(32,37)39-31/h10-19,25-28,31-32,37H,20-24H2,1-9H3/t25-,26?,27?,28-,31-,32-,34+,35-,36+/m1/s1.
What are the key properties of (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol?
(2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol has a molecular weight of 562.91 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aR,3bR,6aS,7aS)-2-[(3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-3,3b,4,6,6a-pentamethyl-3,3a,4,5,6,7-hexahydro-2H-pentaleno[2,1-b]furan-7a-ol is sourced from PubChem (CID 58825241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).