[(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

C22H32O5 — CID 155560718

IUPAC[(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESCC(=O)O[C@@H]1CCC(C)(C)[C@H]2C[C@@H](O)C3=C[C@@H](CCC(=O)[C@@]21C)[C@H](C)C3=O
InChIInChI=1S/C22H32O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,12,14,16-17,19,24H,6-9,11H2,1-5H3/t12-,14+,16+,17+,19+,22+/m0/s1
InChIKeyWTOYVIVJWKUKIQ-WJBAYVJOSA-N
MW376.49 g/mol
LogP3.24
Rot. Bonds1

About [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

[(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (PubChem CID 155560718) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.

Molecular Properties

Compound Name[(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID155560718
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESCC(=O)O[C@@H]1CCC(C)(C)[C@H]2C[C@@H](O)C3=C[C@@H](CCC(=O)[C@@]21C)[C@H](C)C3=O
InChIInChI=1S/C22H32O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,12,14,16-17,19,24H,6-9,11H2,1-5H3/t12-,14+,16+,17+,19+,22+/m0/s1
InChIKeyWTOYVIVJWKUKIQ-WJBAYVJOSA-N
XLogP3.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate with MolForge

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Related Compounds

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CID 21679042
Flabelliferin B
CID 66554038
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
CID 23757050
Kongensin D
CID 101434818
[(1R,2R,4S,7S,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145967005
Kongensin A
CID 91895304
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CID 10367008
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-27-nor-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.
CID 44241584
11-acetoxy-3beta,6alpha-dihydroxy-24-methylene-9,11-seco-5alpha-cholesta-7,22E-dien-9-one.
CID 45268228
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,22Z-dien-9-one.
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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The IUPAC name of [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (CID 155560718) is [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.
What is the SMILES notation for [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The canonical SMILES for [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is CC(=O)O[C@@H]1CCC(C)(C)[C@H]2C[C@@H](O)C3=C[C@@H](CCC(=O)[C@@]21C)[C@H](C)C3=O.
What is the InChIKey of [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The InChIKey is WTOYVIVJWKUKIQ-WJBAYVJOSA-N. The full InChI is InChI=1S/C22H32O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,12,14,16-17,19,24H,6-9,11H2,1-5H3/t12-,14+,16+,17+,19+,22+/m0/s1.
What are the key properties of [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
[(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,8R,9S,13R,14S)-2-hydroxy-5,5,9,14-tetramethyl-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is sourced from PubChem (CID 155560718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).