5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione

C26H40O4 — CID 123545761

IUPAC5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione
SMILESCC(CCCC(C)(C)O)C1=CCC2C(=CCC3CC(O)CC(=O)C3=O)CCCC12C
InChIInChI=1S/C26H40O4/c1-17(7-5-13-25(2,3)30)21-11-12-22-18(8-6-14-26(21,22)4)9-10-19-15-20(27)16-23(28)24(19)29/h9,11,17,19-20,22,27,30H,5-8,10,12-16H2,1-4H3
InChIKeyBXNNCTYYVJKTAQ-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.93
Rot. Bonds7

About 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione

5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione (PubChem CID 123545761) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione.

Molecular Properties

Compound Name5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione
PubChem CID123545761
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione
SMILESCC(CCCC(C)(C)O)C1=CCC2C(=CCC3CC(O)CC(=O)C3=O)CCCC12C
InChIInChI=1S/C26H40O4/c1-17(7-5-13-25(2,3)30)21-11-12-22-18(8-6-14-26(21,22)4)9-10-19-15-20(27)16-23(28)24(19)29/h9,11,17,19-20,22,27,30H,5-8,10,12-16H2,1-4H3
InChIKeyBXNNCTYYVJKTAQ-UHFFFAOYSA-N
XLogP4.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 127033948
(2S,8S,9R,10R,13R,14S,17S)-2-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 127034222
(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexan-1-one
CID 24779656
23-Keto-25-hydroxyvitamin D3
CID 6439646
Carcinomedin
CID 20839257
25-hydroxy-23-oxovitamin D3/25-hydroxy-23-oxocholecalciferol
CID 5283688
2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)cyclohex-2-en-1-one
CID 90792447
1-(2-butan-2-yl-5-hydroxy-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-3-hydroxypropan-1-one
CID 51136336
5-Hydroxy-3-(3-methylbutanoyl)-2,2-bis(3-methylbut-2-enyl)cyclohexane-1,4-dione
CID 57134428
(8S,9S,10R,13S,14S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-1-one
CID 57160780
(5S)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexan-1-one
CID 57229925
(5S,8S,10S,13S,14S,16R,17S)-17-acetyl-1-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57320450

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione?
The IUPAC name of 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione (CID 123545761) is 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione.
What is the SMILES notation for 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione?
The canonical SMILES for 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione is CC(CCCC(C)(C)O)C1=CCC2C(=CCC3CC(O)CC(=O)C3=O)CCCC12C.
What is the InChIKey of 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione?
The InChIKey is BXNNCTYYVJKTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-17(7-5-13-25(2,3)30)21-11-12-22-18(8-6-14-26(21,22)4)9-10-19-15-20(27)16-23(28)24(19)29/h9,11,17,19-20,22,27,30H,5-8,10,12-16H2,1-4H3.
What are the key properties of 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione?
5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione has a molecular weight of 416.60 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]cyclohexane-1,2-dione is sourced from PubChem (CID 123545761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).