2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid

C23H36O5 — CID 172809647

IUPAC2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
SMILESC=C[C@]1(C)C[C@@H](C(O)C(=O)O)[C@@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O
InChIInChI=1S/C23H36O5/c1-7-21(4)12-15(17(24)20(26)27)22(5)13(2)8-10-23(14(3)19(21)25)11-9-16(28-6)18(22)23/h7,13-18,24H,1,8-12H2,2-6H3,(H,26,27)/t13-,14+,15+,16-,17?,18-,21-,22-,23+/m1/s1
InChIKeyRZMOOVHWLVHFHD-OVJXXSINSA-N
MW392.54 g/mol
LogP3.70
Rot. Bonds4

About 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid

2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid (PubChem CID 172809647) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
PubChem CID172809647
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
SMILESC=C[C@]1(C)C[C@@H](C(O)C(=O)O)[C@@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O
InChIInChI=1S/C23H36O5/c1-7-21(4)12-15(17(24)20(26)27)22(5)13(2)8-10-23(14(3)19(21)25)11-9-16(28-6)18(22)23/h7,13-18,24H,1,8-12H2,2-6H3,(H,26,27)/t13-,14+,15+,16-,17?,18-,21-,22-,23+/m1/s1
InChIKeyRZMOOVHWLVHFHD-OVJXXSINSA-N
XLogP3.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid with MolForge

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Related Compounds

(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
CID 53495821
(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158341754
(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158394538
(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 58306379
[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate
CID 10276034
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid
CID 172710301
S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate
CID 59439290
2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-[(1R,2R,4R,6R,7R,8S,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-prop-2-enyl-6-tricyclo[5.4.3.01,8]tetradecanyl]acetic acid
CID 175773955
(2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 59439227
(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158415711
2-[(2R,4R,7R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]ethyl acetate
CID 158641335

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid (CID 172809647) is 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid is C=C[C@]1(C)C[C@@H](C(O)C(=O)O)[C@@]2(C)[C@H](C)CC[C@]3(CC[C@@H](OC)[C@@H]32)[C@@H](C)C1=O.
What is the InChIKey of 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid?
The InChIKey is RZMOOVHWLVHFHD-OVJXXSINSA-N. The full InChI is InChI=1S/C23H36O5/c1-7-21(4)12-15(17(24)20(26)27)22(5)13(2)8-10-23(14(3)19(21)25)11-9-16(28-6)18(22)23/h7,13-18,24H,1,8-12H2,2-6H3,(H,26,27)/t13-,14+,15+,16-,17?,18-,21-,22-,23+/m1/s1.
What are the key properties of 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid?
2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid has a molecular weight of 392.54 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid is sourced from PubChem (CID 172809647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).