(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

C21H36O3 — CID 155924905

IUPAC(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
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)C([C@@H](O)CO)C3
InChIInChI=1S/C21H36O3/c1-19(2)16-5-9-21-8-4-13(14(11-21)15(23)12-22)10-17(21)20(16,3)7-6-18(19)24/h13-18,22-24H,4-12H2,1-3H3/t13-,14?,15-,16+,17-,18+,20+,21+/m0/s1
InChIKeyZBJGOMMGLUPHDY-OTAVTKIBSA-N
MW336.52 g/mol
LogP3.36
Rot. Bonds2

About (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

(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 (PubChem CID 155924905) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155924905
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(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
SMILESCC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)C([C@@H](O)CO)C3
InChIInChI=1S/C21H36O3/c1-19(2)16-5-9-21-8-4-13(14(11-21)15(23)12-22)10-17(21)20(16,3)7-6-18(19)24/h13-18,22-24H,4-12H2,1-3H3/t13-,14?,15-,16+,17-,18+,20+,21+/m0/s1
InChIKeyZBJGOMMGLUPHDY-OTAVTKIBSA-N
XLogP3.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
6,13-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
CID 162988546
(1R,4R,6S,9R,10S,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162948206
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(4S,5S,6R,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
CID 11529597
(3S,4aR,6aS,6aR,6bS,8aR,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 11877456
1-(1-hydroxypropan-2-yl)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 145495387
3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-4,9-diol
CID 74941481
(5bR,11aR)-1-(1-hydroxyethyl)-3a-(hydroxymethoxy)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 59954617

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)C([C@@H](O)CO)C3.
What is the InChIKey of (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?
The InChIKey is ZBJGOMMGLUPHDY-OTAVTKIBSA-N. The full InChI is InChI=1S/C21H36O3/c1-19(2)16-5-9-21-8-4-13(14(11-21)15(23)12-22)10-17(21)20(16,3)7-6-18(19)24/h13-18,22-24H,4-12H2,1-3H3/t13-,14?,15-,16+,17-,18+,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.52 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155924905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).