15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione

C26H32O8 — CID 163339369

IUPAC15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione
SMILESCCCCCCC1C(C(=O)C(=O)CCCC)C=C2C3(C)CC4=C(C(=O)OC4=O)C1C2(O)OC3=O
InChIInChI=1S/C26H32O8/c1-4-6-8-9-10-14-15(21(28)17(27)11-7-5-2)12-18-25(3)13-16-19(23(30)33-22(16)29)20(14)26(18,32)34-24(25)31/h12,14-15,20,32H,4-11,13H2,1-3H3
InChIKeySTXSSAZSBNEUIY-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.11
Rot. Bonds10

About 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione

15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione (PubChem CID 163339369) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione.

Molecular Properties

Compound Name15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione
PubChem CID163339369
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione
SMILESCCCCCCC1C(C(=O)C(=O)CCCC)C=C2C3(C)CC4=C(C(=O)OC4=O)C1C2(O)OC3=O
InChIInChI=1S/C26H32O8/c1-4-6-8-9-10-14-15(21(28)17(27)11-7-5-2)12-18-25(3)13-16-19(23(30)33-22(16)29)20(14)26(18,32)34-24(25)31/h12,14-15,20,32H,4-11,13H2,1-3H3
InChIKeySTXSSAZSBNEUIY-UHFFFAOYSA-N
XLogP3.11
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione 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

15-hexyl-11-hydroxy-14-(2-hydroxyhexyl)-8-methyl-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione
CID 155978796
2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid
CID 134864428
(2R,3S,4S,5R)-2,4-diacetyl-3-hexyl-5-hydroxy-5-methylcyclohexan-1-one
CID 124823118
(2S,10R)-2-heptyl-10-hexyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
CID 134864425
5-hexadecyl-2-oxaspiro[3.5]nonane-1,3-dione
CID 54188835
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid
CID 177469368
2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid
CID 164666645
tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
CID 11330873
2-dotriacontyl-2,5-dihydropyran-6-one
CID 123999282
3-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4-dodecylpyrrolidine-2,5-dione
CID 175053421
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350

Frequently Asked Questions

What is the IUPAC name of 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione?
The IUPAC name of 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione (CID 163339369) is 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione.
What is the SMILES notation for 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione?
The canonical SMILES for 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione is CCCCCCC1C(C(=O)C(=O)CCCC)C=C2C3(C)CC4=C(C(=O)OC4=O)C1C2(O)OC3=O.
What is the InChIKey of 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione?
The InChIKey is STXSSAZSBNEUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8/c1-4-6-8-9-10-14-15(21(28)17(27)11-7-5-2)12-18-25(3)13-16-19(23(30)33-22(16)29)20(14)26(18,32)34-24(25)31/h12,14-15,20,32H,4-11,13H2,1-3H3.
What are the key properties of 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione?
15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione has a molecular weight of 472.53 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione is sourced from PubChem (CID 163339369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).