7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione

C22H28O5 — CID 129024243

IUPAC7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione
SMILESC=C1C(=O)C23C4CCC1C2OC(C)(C)OC3C(O)C1C4C=CC(=O)C1(C)C
InChIInChI=1S/C22H28O5/c1-10-11-6-8-13-12-7-9-14(23)20(2,3)15(12)16(24)19-22(13,17(10)25)18(11)26-21(4,5)27-19/h7,9,11-13,15-16,18-19,24H,1,6,8H2,2-5H3
InChIKeyAMQDEQVPYXEJQW-UHFFFAOYSA-N
MW372.46 g/mol
LogP2.43
Rot. Bonds

About 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione

7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione (PubChem CID 129024243) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione.

Molecular Properties

Compound Name7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione
PubChem CID129024243
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione
SMILESC=C1C(=O)C23C4CCC1C2OC(C)(C)OC3C(O)C1C4C=CC(=O)C1(C)C
InChIInChI=1S/C22H28O5/c1-10-11-6-8-13-12-7-9-14(23)20(2,3)15(12)16(24)19-22(13,17(10)25)18(11)26-21(4,5)27-19/h7,9,11-13,15-16,18-19,24H,1,6,8H2,2-5H3
InChIKeyAMQDEQVPYXEJQW-UHFFFAOYSA-N
XLogP2.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione?
The IUPAC name of 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione (CID 129024243) is 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione.
What is the SMILES notation for 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione?
The canonical SMILES for 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione is C=C1C(=O)C23C4CCC1C2OC(C)(C)OC3C(O)C1C4C=CC(=O)C1(C)C.
What is the InChIKey of 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione?
The InChIKey is AMQDEQVPYXEJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-10-11-6-8-13-12-7-9-14(23)20(2,3)15(12)16(24)19-22(13,17(10)25)18(11)26-21(4,5)27-19/h7,9,11-13,15-16,18-19,24H,1,6,8H2,2-5H3.
What are the key properties of 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione?
7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione has a molecular weight of 372.46 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4,4,9,9-tetramethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-10,19-dione is sourced from PubChem (CID 129024243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).