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

C26H36O7 — CID 155978796

IUPAC15-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
SMILESCCCCCCC1C(CC(O)CCCC)C=C2C3(C)CC4=C(C(=O)OC4=O)C1C2(O)OC3=O
InChIInChI=1S/C26H36O7/c1-4-6-8-9-11-17-15(12-16(27)10-7-5-2)13-19-25(3)14-18-20(23(29)32-22(18)28)21(17)26(19,31)33-24(25)30/h13,15-17,21,27,31H,4-12,14H2,1-3H3
InChIKeyPWYXBNKHHZEXDU-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.72
Rot. Bonds10

About 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

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 (PubChem CID 155978796) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID155978796
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name15-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
SMILESCCCCCCC1C(CC(O)CCCC)C=C2C3(C)CC4=C(C(=O)OC4=O)C1C2(O)OC3=O
InChIInChI=1S/C26H36O7/c1-4-6-8-9-11-17-15(12-16(27)10-7-5-2)13-19-25(3)14-18-20(23(29)32-22(18)28)21(17)26(19,31)33-24(25)30/h13,15-17,21,27,31H,4-12,14H2,1-3H3
InChIKeyPWYXBNKHHZEXDU-UHFFFAOYSA-N
XLogP3.72
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)oxetan-2-one
CID 87146053
(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
(3S,4S)-3-decyl-4-[(2R)-2-hydroxynonyl]-3-trimethylsilyloxetan-2-one
CID 10598556
(3S,4S)-4-[(2S)-2-hydroxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
CID 87146606
2-[(2R,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-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]acetic acid
CID 168680075
2-hydroxy-2-(1-hydroxypentyl)-1,3-dioxolane-4,5-dione
CID 156716160
(2S,3S,10S)-2-hydroxy-3-[(1S)-1-hydroxyheptyl]-10-[(E,1R)-1,2,6-trihydroxyhex-4-enyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
CID 25243594
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxynon-5-enyl]oxetan-2-one
CID 89185571
(3S,4S)-3-hexyl-4-(2-hydroxytridec-5-enyl)oxetan-2-one
CID 173122595
(3S,4S)-3-hexyl-4-[(E,2R)-2-hydroxytridec-5-enyl]oxetan-2-one
CID 101414834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1C(CC(O)CCCC)C=C2C3(C)CC4=C(C(=O)OC4=O)C1C2(O)OC3=O.
What is the InChIKey of 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?
The InChIKey is PWYXBNKHHZEXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O7/c1-4-6-8-9-11-17-15(12-16(27)10-7-5-2)13-19-25(3)14-18-20(23(29)32-22(18)28)21(17)26(19,31)33-24(25)30/h13,15-17,21,27,31H,4-12,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 460.57 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155978796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).