(1R)-1-[(1R,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol

C21H36O3 — CID 155924634

IUPAC(1R)-1-[(1R,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
SMILESCC1(C)CC[C@H](O)[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)7-6-18(24)20(3)16(19)5-9-21-8-4-13(10-17(20)21)14(11-21)15(23)12-22/h13-18,22-24H,4-12H2,1-3H3/t13-,14?,15-,16+,17-,18-,20+,21+/m0/s1
InChIKeyDBUDWQYMTVOQNZ-WXNULHMWSA-N
MW336.52 g/mol
LogP3.36
Rot. Bonds2

About (1R)-1-[(1R,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol

(1R)-1-[(1R,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol (PubChem CID 155924634) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1R)-1-[(1R,4R,8S,9R,10R,12S)-8-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,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
PubChem CID155924634
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1R)-1-[(1R,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol
SMILESCC1(C)CC[C@H](O)[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)7-6-18(24)20(3)16(19)5-9-21-8-4-13(10-17(20)21)14(11-21)15(23)12-22/h13-18,22-24H,4-12H2,1-3H3/t13-,14?,15-,16+,17-,18-,20+,21+/m0/s1
InChIKeyDBUDWQYMTVOQNZ-WXNULHMWSA-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,4R,8S,9R,10R,12S)-8-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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1R,4R,8S,9R,10R,12S)-8-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,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol (CID 155924634) is (1R)-1-[(1R,4R,8S,9R,10R,12S)-8-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,4R,8S,9R,10R,12S)-8-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,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol is CC1(C)CC[C@H](O)[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,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol?
The InChIKey is DBUDWQYMTVOQNZ-WXNULHMWSA-N. The full InChI is InChI=1S/C21H36O3/c1-19(2)7-6-18(24)20(3)16(19)5-9-21-8-4-13(10-17(20)21)14(11-21)15(23)12-22/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,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol?
(1R)-1-[(1R,4R,8S,9R,10R,12S)-8-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,4R,8S,9R,10R,12S)-8-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]ethane-1,2-diol is sourced from PubChem (CID 155924634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).