(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one

C21H34O3 — CID 166627857

IUPAC(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=C1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](O)C[C@@](C)(CC)[C@@H](O)[C@@H]2C)[C@@H]3C1=O
InChIInChI=1S/C21H34O3/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/h13-15,17-18,22,24H,2,7-11H2,1,3-6H3/t13-,14+,15-,17+,18+,19-,20+,21+/m1/s1
InChIKeyMSMGNJJFSIQYKJ-TWGYPCCDSA-N
MW334.50 g/mol
LogP3.73
Rot. Bonds1

About (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one

(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one (PubChem CID 166627857) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one.

Molecular Properties

Compound Name(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
PubChem CID166627857
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=C1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](O)C[C@@](C)(CC)[C@@H](O)[C@@H]2C)[C@@H]3C1=O
InChIInChI=1S/C21H34O3/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/h13-15,17-18,22,24H,2,7-11H2,1,3-6H3/t13-,14+,15-,17+,18+,19-,20+,21+/m1/s1
InChIKeyMSMGNJJFSIQYKJ-TWGYPCCDSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one with MolForge

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Related Compounds

(1S,2R,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecane-3,9-dione
CID 166636329
Mutilin
CID 66860774
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
CID 166626168
[(1S,2R,3S,4S,6R,7R,8R,14R)-3-acetyloxy-4-ethenyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
CID 166626319
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate
CID 166626953
[(1S,2R,3S,4R,6R,7R,8R,14R)-3-acetyloxy-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] acetate
CID 166627005
tert-butyl [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] carbonate
CID 166627108
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] acetate
CID 166628484
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylpropyl carbonate
CID 166630664
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] cyclobutanecarboxylate
CID 166633454
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] cyclopentanecarboxylate
CID 166634850
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
The IUPAC name of (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one (CID 166627857) is (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one.
What is the SMILES notation for (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
The canonical SMILES for (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one is C=C1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](O)C[C@@](C)(CC)[C@@H](O)[C@@H]2C)[C@@H]3C1=O.
What is the InChIKey of (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
The InChIKey is MSMGNJJFSIQYKJ-TWGYPCCDSA-N. The full InChI is InChI=1S/C21H34O3/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/h13-15,17-18,22,24H,2,7-11H2,1,3-6H3/t13-,14+,15-,17+,18+,19-,20+,21+/m1/s1.
What are the key properties of (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one has a molecular weight of 334.50 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one is sourced from PubChem (CID 166627857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).