(1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione

C21H32O3 — CID 166635292

IUPAC(1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione
SMILESC=C1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](O)C[C@@](C)(CC)C(=O)[C@@H]2C)[C@@H]3C1=O
InChIInChI=1S/C21H32O3/c1-7-19(5)11-15(22)20(6)13(3)8-9-21(14(4)18(19)24)10-12(2)16(23)17(20)21/h13-15,17,22H,2,7-11H2,1,3-6H3/t13-,14+,15-,17+,19-,20+,21+/m1/s1
InChIKeyWBUIFCBXMOGBBH-DFUDAURNSA-N
MW332.48 g/mol
LogP3.94
Rot. Bonds1

About (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione

(1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione (PubChem CID 166635292) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione.

Molecular Properties

Compound Name(1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione
PubChem CID166635292
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione
SMILESC=C1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](O)C[C@@](C)(CC)C(=O)[C@@H]2C)[C@@H]3C1=O
InChIInChI=1S/C21H32O3/c1-7-19(5)11-15(22)20(6)13(3)8-9-21(14(4)18(19)24)10-12(2)16(23)17(20)21/h13-15,17,22H,2,7-11H2,1,3-6H3/t13-,14+,15-,17+,19-,20+,21+/m1/s1
InChIKeyWBUIFCBXMOGBBH-DFUDAURNSA-N
XLogP3.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The IUPAC name of (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione (CID 166635292) is (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione.
What is the SMILES notation for (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The canonical SMILES for (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione is C=C1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](O)C[C@@](C)(CC)C(=O)[C@@H]2C)[C@@H]3C1=O.
What is the InChIKey of (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione?
The InChIKey is WBUIFCBXMOGBBH-DFUDAURNSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-19(5)11-15(22)20(6)13(3)8-9-21(14(4)18(19)24)10-12(2)16(23)17(20)21/h13-15,17,22H,2,7-11H2,1,3-6H3/t13-,14+,15-,17+,19-,20+,21+/m1/s1.
What are the key properties of (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione?
(1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione has a molecular weight of 332.48 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R,7R,8R,14R)-4-ethyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione is sourced from PubChem (CID 166635292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).