(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C24H38O4Si — CID 66786814

IUPAC(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)[Si](OCC1C2CC(=O)O[C@H]2C[C@H]1OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C24H38O4Si/c1-16(2)29(17(3)4,18(5)6)27-15-21-20-12-24(25)28-23(20)13-22(21)26-14-19-10-8-7-9-11-19/h7-11,16-18,20-23H,12-15H2,1-6H3/t20?,21?,22-,23+/m1/s1
InChIKeyPJBNNMROXPTTJX-HDJSHQJTSA-N
MW418.65 g/mol
LogP5.72
Rot. Bonds9

About (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 66786814) has the molecular formula C24H38O4Si and a molecular weight of 418.65 g/mol. Its IUPAC name is (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID66786814
Molecular FormulaC24H38O4Si
Molecular Weight418.65 g/mol
Exact Mass418.25
IUPAC Name(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)[Si](OCC1C2CC(=O)O[C@H]2C[C@H]1OCc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C24H38O4Si/c1-16(2)29(17(3)4,18(5)6)27-15-21-20-12-24(25)28-23(20)13-22(21)26-14-19-10-8-7-9-11-19/h7-11,16-18,20-23H,12-15H2,1-6H3/t20?,21?,22-,23+/m1/s1
InChIKeyPJBNNMROXPTTJX-HDJSHQJTSA-N
XLogP5.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.65
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 66786814) is (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)[Si](OCC1C2CC(=O)O[C@H]2C[C@H]1OCc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is PJBNNMROXPTTJX-HDJSHQJTSA-N. The full InChI is InChI=1S/C24H38O4Si/c1-16(2)29(17(3)4,18(5)6)27-15-21-20-12-24(25)28-23(20)13-22(21)26-14-19-10-8-7-9-11-19/h7-11,16-18,20-23H,12-15H2,1-6H3/t20?,21?,22-,23+/m1/s1.
What are the key properties of (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 418.65 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 66786814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).