(3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one

C22H26O5 — CID 102032172

IUPAC(3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-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(OCc3ccc(OC)cc3)C[C@H](O)C[C@@]12C
InChIInChI=1S/C22H26O5/c1-15-8-10-21(11-9-15)19(24)27-22(13-17(23)12-20(21,22)2)26-14-16-4-6-18(25-3)7-5-16/h4-8,10,17,23H,1,9,11-14H2,2-3H3/t17-,20-,21-,22-/m1/s1
InChIKeyGZAKUJNMVKTMJQ-BRKWEVRTSA-N
MW370.45 g/mol
LogP3.52
Rot. Bonds4

About (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one

(3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one (PubChem CID 102032172) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-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-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one
PubChem CID102032172
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-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(OCc3ccc(OC)cc3)C[C@H](O)C[C@@]12C
InChIInChI=1S/C22H26O5/c1-15-8-10-21(11-9-15)19(24)27-22(13-17(23)12-20(21,22)2)26-14-16-4-6-18(25-3)7-5-16/h4-8,10,17,23H,1,9,11-14H2,2-3H3/t17-,20-,21-,22-/m1/s1
InChIKeyGZAKUJNMVKTMJQ-BRKWEVRTSA-N
XLogP3.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-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-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one (CID 102032172) is (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-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-hydroxy-6a-[(4-methoxyphenyl)methoxy]-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-hydroxy-6a-[(4-methoxyphenyl)methoxy]-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(OCc3ccc(OC)cc3)C[C@H](O)C[C@@]12C.
What is the InChIKey of (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one?
The InChIKey is GZAKUJNMVKTMJQ-BRKWEVRTSA-N. The full InChI is InChI=1S/C22H26O5/c1-15-8-10-21(11-9-15)19(24)27-22(13-17(23)12-20(21,22)2)26-14-16-4-6-18(25-3)7-5-16/h4-8,10,17,23H,1,9,11-14H2,2-3H3/t17-,20-,21-,22-/m1/s1.
What are the key properties of (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one?
(3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one has a molecular weight of 370.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,6aR)-5-hydroxy-6a-[(4-methoxyphenyl)methoxy]-3a-methyl-6'-methylidenespiro[5,6-dihydro-4H-cyclopenta[b]furan-3,3'-cyclohexene]-2-one is sourced from PubChem (CID 102032172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).