6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one

C19H30O3 — CID 162988546

IUPAC6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
SMILESCC1(C)C(O)CCC2(C)C3CC4CCC3(CCC12)C(=O)C4O
InChIInChI=1S/C19H30O3/c1-17(2)12-5-9-19-8-4-11(15(21)16(19)22)10-13(19)18(12,3)7-6-14(17)20/h11-15,20-21H,4-10H2,1-3H3
InChIKeyQSZGCWBXURYWIN-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.93
Rot. Bonds

About 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one

6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one (PubChem CID 162988546) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one.

Molecular Properties

Compound Name6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
PubChem CID162988546
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
SMILESCC1(C)C(O)CCC2(C)C3CC4CCC3(CCC12)C(=O)C4O
InChIInChI=1S/C19H30O3/c1-17(2)12-5-9-19-8-4-11(15(21)16(19)22)10-13(19)18(12,3)7-6-14(17)20/h11-15,20-21H,4-10H2,1-3H3
InChIKeyQSZGCWBXURYWIN-UHFFFAOYSA-N
XLogP2.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one with MolForge

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Related Compounds

(1R,4S,6R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14635518
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606
(1S,4R,5R,8S,10S,13R,14R,16R,17S,18S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163075163
(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133
(1R)-1-[(1R,4S,6R,9S,10R,12S)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
CID 155924905
(1R)-1-[(1R,4S,6S,9S,10R,12S)-6-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
CID 155925534
methyl (1S,4S,5R,9S,10S,12R,13R)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 58859407
(3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aS,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol
CID 162906154
(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
CID 163061896
10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 163018929
(3S,5R,8R,9S,10R,13R,14S,17R)-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-1,2,3,5,6,7,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 24886168
(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
CID 44566690

Frequently Asked Questions

What is the IUPAC name of 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
The IUPAC name of 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one (CID 162988546) is 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one.
What is the SMILES notation for 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
The canonical SMILES for 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one is CC1(C)C(O)CCC2(C)C3CC4CCC3(CCC12)C(=O)C4O.
What is the InChIKey of 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
The InChIKey is QSZGCWBXURYWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-17(2)12-5-9-19-8-4-11(15(21)16(19)22)10-13(19)18(12,3)7-6-14(17)20/h11-15,20-21H,4-10H2,1-3H3.
What are the key properties of 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one?
6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one has a molecular weight of 306.45 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one is sourced from PubChem (CID 162988546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).