(4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one

C35H50O5Si — CID 173358995

IUPAC(4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESCCCCC[C@]12C[C@@H](OC3CCCCO3)[C@H](C(C)(C)C)[C@H]1COC(=O)C2CO[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C35H50O5Si/c1-5-6-14-21-35-23-30(40-31-20-13-15-22-37-31)32(34(2,3)4)28(35)24-38-33(36)29(35)25-39-41(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-12,16-19,28-32,41H,5-6,13-15,20-25H2,1-4H3/t28-,29?,30-,31?,32-,35+/m1/s1
InChIKeyUPWNVLYQVYYSFI-SRYMNDCDSA-N
MW578.87 g/mol
LogP5.87
Rot. Bonds11

About (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one

(4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 173358995) has the molecular formula C35H50O5Si and a molecular weight of 578.87 g/mol. Its IUPAC name is (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID173358995
Molecular FormulaC35H50O5Si
Molecular Weight578.87 g/mol
Exact Mass578.34
IUPAC Name(4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESCCCCC[C@]12C[C@@H](OC3CCCCO3)[C@H](C(C)(C)C)[C@H]1COC(=O)C2CO[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C35H50O5Si/c1-5-6-14-21-35-23-30(40-31-20-13-15-22-37-31)32(34(2,3)4)28(35)24-38-33(36)29(35)25-39-41(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-12,16-19,28-32,41H,5-6,13-15,20-25H2,1-4H3/t28-,29?,30-,31?,32-,35+/m1/s1
InChIKeyUPWNVLYQVYYSFI-SRYMNDCDSA-N
XLogP5.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.87
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one (CID 173358995) is (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one is CCCCC[C@]12C[C@@H](OC3CCCCO3)[C@H](C(C)(C)C)[C@H]1COC(=O)C2CO[SiH](c1ccccc1)c1ccccc1.
What is the InChIKey of (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is UPWNVLYQVYYSFI-SRYMNDCDSA-N. The full InChI is InChI=1S/C35H50O5Si/c1-5-6-14-21-35-23-30(40-31-20-13-15-22-37-31)32(34(2,3)4)28(35)24-38-33(36)29(35)25-39-41(26-16-9-7-10-17-26)27-18-11-8-12-19-27/h7-12,16-19,28-32,41H,5-6,13-15,20-25H2,1-4H3/t28-,29?,30-,31?,32-,35+/m1/s1.
What are the key properties of (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one?
(4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 578.87 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S,7aR)-7-tert-butyl-4-(diphenylsilyloxymethyl)-6-(oxan-2-yloxy)-4a-pentyl-1,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 173358995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).