(7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione

C18H22O3 — CID 143684686

IUPAC(7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione
SMILESCC1=C(C)/C=C(\C)C(=O)C(=O)C2=C(/C=C/1)OC(C)(C)CC2
InChIInChI=1S/C18H22O3/c1-11-6-7-15-14(8-9-18(4,5)21-15)17(20)16(19)13(3)10-12(11)2/h6-7,10H,8-9H2,1-5H3/b7-6+,12-11-,13-10+
InChIKeyNWXAUTSVLIFXHW-CJXIBTPVSA-N
MW286.37 g/mol
LogP3.82
Rot. Bonds

About (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione

(7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione (PubChem CID 143684686) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione.

Molecular Properties

Compound Name(7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione
PubChem CID143684686
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione
SMILESCC1=C(C)/C=C(\C)C(=O)C(=O)C2=C(/C=C/1)OC(C)(C)CC2
InChIInChI=1S/C18H22O3/c1-11-6-7-15-14(8-9-18(4,5)21-15)17(20)16(19)13(3)10-12(11)2/h6-7,10H,8-9H2,1-5H3/b7-6+,12-11-,13-10+
InChIKeyNWXAUTSVLIFXHW-CJXIBTPVSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione?
The IUPAC name of (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione (CID 143684686) is (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione.
What is the SMILES notation for (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione?
The canonical SMILES for (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione is CC1=C(C)/C=C(\C)C(=O)C(=O)C2=C(/C=C/1)OC(C)(C)CC2.
What is the InChIKey of (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione?
The InChIKey is NWXAUTSVLIFXHW-CJXIBTPVSA-N. The full InChI is InChI=1S/C18H22O3/c1-11-6-7-15-14(8-9-18(4,5)21-15)17(20)16(19)13(3)10-12(11)2/h6-7,10H,8-9H2,1-5H3/b7-6+,12-11-,13-10+.
What are the key properties of (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione?
(7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione has a molecular weight of 286.37 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9Z,11E)-2,2,7,9,10-pentamethyl-3,4-dihydrocyclodeca[b]pyran-5,6-dione is sourced from PubChem (CID 143684686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).