12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one

C20H22O5 — CID 78187647

IUPAC12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
SMILESCc1cc(=O)oc2c3c(c4c(c12)OC(C)C(C)C4O)OC(C)(C)C=C3
InChIInChI=1S/C20H22O5/c1-9-8-13(21)24-17-12-6-7-20(4,5)25-18(12)15-16(22)10(2)11(3)23-19(15)14(9)17/h6-8,10-11,16,22H,1-5H3
InChIKeyAAPFBQWCKBJQGL-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.74
Rot. Bonds

About 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one

12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one (PubChem CID 78187647) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one.

Molecular Properties

Compound Name12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
PubChem CID78187647
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
SMILESCc1cc(=O)oc2c3c(c4c(c12)OC(C)C(C)C4O)OC(C)(C)C=C3
InChIInChI=1S/C20H22O5/c1-9-8-13(21)24-17-12-6-7-20(4,5)25-18(12)15-16(22)10(2)11(3)23-19(15)14(9)17/h6-8,10-11,16,22H,1-5H3
InChIKeyAAPFBQWCKBJQGL-UHFFFAOYSA-N
XLogP3.74
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
CID 508025
(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propan-2-yl-3,9-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13-pentaen-4-one
CID 511351
(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 511352
[(4R,5R,6R)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate
CID 10740404
(10S,11R,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-one
CID 101226641
5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
CID 11824440
(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one;(16R,17S,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one;(16R,17S,18R)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one
CID 158010187
(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
CID 163193433
4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
CID 15108310
6-ethyl-10,10,16-trimethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 24807824
10,10,16-trimethyl-6-(4-nitrophenyl)-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione
CID 90744160
16-ethyl-10,10,17-trimethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 10293260

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one?
The IUPAC name of 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one (CID 78187647) is 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one.
What is the SMILES notation for 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one?
The canonical SMILES for 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one is Cc1cc(=O)oc2c3c(c4c(c12)OC(C)C(C)C4O)OC(C)(C)C=C3.
What is the InChIKey of 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one?
The InChIKey is AAPFBQWCKBJQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-9-8-13(21)24-17-12-6-7-20(4,5)25-18(12)15-16(22)10(2)11(3)23-19(15)14(9)17/h6-8,10-11,16,22H,1-5H3.
What are the key properties of 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one?
12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one has a molecular weight of 342.39 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one is sourced from PubChem (CID 78187647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).