(4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one

C22H28O4 — CID 25186745

IUPAC(4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
SMILESC=C1C[C@@H](OCc2ccc(OC)cc2)/C=C(/C)CC[C@@H]2CC(=O)OC[C@@H]12
InChIInChI=1S/C22H28O4/c1-15-4-7-18-12-22(23)26-14-21(18)16(2)11-20(10-15)25-13-17-5-8-19(24-3)9-6-17/h5-6,8-10,18,20-21H,2,4,7,11-14H2,1,3H3/b15-10-/t18-,20+,21+/m1/s1
InChIKeyGGDOSBBRFQQWMQ-BCJSJRSGSA-N
MW356.46 g/mol
LogP4.45
Rot. Bonds4

About (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one

(4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (PubChem CID 25186745) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
PubChem CID25186745
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
SMILESC=C1C[C@@H](OCc2ccc(OC)cc2)/C=C(/C)CC[C@@H]2CC(=O)OC[C@@H]12
InChIInChI=1S/C22H28O4/c1-15-4-7-18-12-22(23)26-14-21(18)16(2)11-20(10-15)25-13-17-5-8-19(24-3)9-6-17/h5-6,8-10,18,20-21H,2,4,7,11-14H2,1,3H3/b15-10-/t18-,20+,21+/m1/s1
InChIKeyGGDOSBBRFQQWMQ-BCJSJRSGSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The IUPAC name of (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one (CID 25186745) is (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one.
What is the SMILES notation for (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The canonical SMILES for (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one is C=C1C[C@@H](OCc2ccc(OC)cc2)/C=C(/C)CC[C@@H]2CC(=O)OC[C@@H]12.
What is the InChIKey of (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
The InChIKey is GGDOSBBRFQQWMQ-BCJSJRSGSA-N. The full InChI is InChI=1S/C22H28O4/c1-15-4-7-18-12-22(23)26-14-21(18)16(2)11-20(10-15)25-13-17-5-8-19(24-3)9-6-17/h5-6,8-10,18,20-21H,2,4,7,11-14H2,1,3H3/b15-10-/t18-,20+,21+/m1/s1.
What are the key properties of (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one?
(4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one has a molecular weight of 356.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7Z,9R,11aR)-9-[(4-methoxyphenyl)methoxy]-7-methyl-11-methylidene-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one is sourced from PubChem (CID 25186745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).