(3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one

C29H42O5Si — CID 102278571

IUPAC(3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one
SMILESC=C1C=C[C@@]2(CC1)C(=O)O[C@]1(COCc3ccc(OC)cc3)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]12C
InChIInChI=1S/C29H42O5Si/c1-21-13-15-28(16-14-21)25(30)33-29(20-32-19-22-9-11-23(31-6)12-10-22)18-24(17-27(28,29)5)34-35(7,8)26(2,3)4/h9-13,15,24H,1,14,16-20H2,2-8H3/t24-,27-,28-,29+/m1/s1
InChIKeyZTFFKEOFRPZXHD-XDOPXQJJSA-N
MW498.74 g/mol
LogP6.59
Rot. Bonds7

About (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one

(3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one (PubChem CID 102278571) has the molecular formula C29H42O5Si and a molecular weight of 498.74 g/mol. Its IUPAC name is (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one.

Molecular Properties

Compound Name(3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one
PubChem CID102278571
Molecular FormulaC29H42O5Si
Molecular Weight498.74 g/mol
Exact Mass498.28
IUPAC Name(3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one
SMILESC=C1C=C[C@@]2(CC1)C(=O)O[C@]1(COCc3ccc(OC)cc3)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]12C
InChIInChI=1S/C29H42O5Si/c1-21-13-15-28(16-14-21)25(30)33-29(20-32-19-22-9-11-23(31-6)12-10-22)18-24(17-27(28,29)5)34-35(7,8)26(2,3)4/h9-13,15,24H,1,14,16-20H2,2-8H3/t24-,27-,28-,29+/m1/s1
InChIKeyZTFFKEOFRPZXHD-XDOPXQJJSA-N
XLogP6.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one?
The IUPAC name of (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one (CID 102278571) is (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one.
What is the SMILES notation for (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one?
The canonical SMILES for (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one is C=C1C=C[C@@]2(CC1)C(=O)O[C@]1(COCc3ccc(OC)cc3)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]12C.
What is the InChIKey of (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one?
The InChIKey is ZTFFKEOFRPZXHD-XDOPXQJJSA-N. The full InChI is InChI=1S/C29H42O5Si/c1-21-13-15-28(16-14-21)25(30)33-29(20-32-19-22-9-11-23(31-6)12-10-22)18-24(17-27(28,29)5)34-35(7,8)26(2,3)4/h9-13,15,24H,1,14,16-20H2,2-8H3/t24-,27-,28-,29+/m1/s1.
What are the key properties of (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one?
(3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one has a molecular weight of 498.74 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-6a-[(4-methoxyphenyl)methoxymethyl]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one is sourced from PubChem (CID 102278571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).