7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one

C20H32O3 — CID 163115910

IUPAC7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one
SMILESCC1CC(=O)C2C1C1C2(C)CC(O)C2C(C(C)(C)O)CCC21C
InChIInChI=1S/C20H32O3/c1-10-8-12(21)16-14(10)17-19(4)7-6-11(18(2,3)23)15(19)13(22)9-20(16,17)5/h10-11,13-17,22-23H,6-9H2,1-5H3
InChIKeyYQUCLQVACSYHNB-UHFFFAOYSA-N
MW320.47 g/mol
LogP3.03
Rot. Bonds1

About 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one

7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one (PubChem CID 163115910) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one.

Molecular Properties

Compound Name7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one
PubChem CID163115910
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one
SMILESCC1CC(=O)C2C1C1C2(C)CC(O)C2C(C(C)(C)O)CCC21C
InChIInChI=1S/C20H32O3/c1-10-8-12(21)16-14(10)17-19(4)7-6-11(18(2,3)23)15(19)13(22)9-20(16,17)5/h10-11,13-17,22-23H,6-9H2,1-5H3
InChIKeyYQUCLQVACSYHNB-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7-diol
CID 162937768
4,8-dihydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 162921211
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
(1R,3R,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,3-diol
CID 86333734
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CID 102033115
(1S,3R,4R,4aR,5S,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,3,5-triol
CID 93063285
(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
CID 805050
(3S,6S,8R,10R,14R)-3,6-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
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CID 102312002
(1S,4R,4aS,5S,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 90838140
(1R,2R,4aR,5S,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 124857665
(1R,3aR,4E,6R,8Z,10S,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
CID 162985438

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one?
The IUPAC name of 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one (CID 163115910) is 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one.
What is the SMILES notation for 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one?
The canonical SMILES for 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one is CC1CC(=O)C2C1C1C2(C)CC(O)C2C(C(C)(C)O)CCC21C.
What is the InChIKey of 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one?
The InChIKey is YQUCLQVACSYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-10-8-12(21)16-14(10)17-19(4)7-6-11(18(2,3)23)15(19)13(22)9-20(16,17)5/h10-11,13-17,22-23H,6-9H2,1-5H3.
What are the key properties of 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one?
7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one has a molecular weight of 320.47 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-(2-hydroxypropan-2-yl)-2,9,13-trimethyltetracyclo[7.5.0.02,6.010,14]tetradecan-11-one is sourced from PubChem (CID 163115910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).