(1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid

C21H24O6 — CID 146684085

IUPAC(1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid
SMILESC[C@H]1CO[C@@H]2C3=C(C[C@H]4[C@H](C(=O)O)CC[C@@H]5[C@@]1(O)CC[C@]254)C(=O)C=CC3=O
InChIInChI=1S/C21H24O6/c1-10-9-27-18-17-12(14(22)3-4-15(17)23)8-13-11(19(24)25)2-5-16-20(13,18)6-7-21(10,16)26/h3-4,10-11,13,16,18,26H,2,5-9H2,1H3,(H,24,25)/t10-,11+,13-,16-,18+,20+,21+/m0/s1
InChIKeyCVALYSHQGNNHOX-HRNDHEOUSA-N
MW372.42 g/mol
LogP1.67
Rot. Bonds1

About (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid

(1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid (PubChem CID 146684085) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid
PubChem CID146684085
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid
SMILESC[C@H]1CO[C@@H]2C3=C(C[C@H]4[C@H](C(=O)O)CC[C@@H]5[C@@]1(O)CC[C@]254)C(=O)C=CC3=O
InChIInChI=1S/C21H24O6/c1-10-9-27-18-17-12(14(22)3-4-15(17)23)8-13-11(19(24)25)2-5-16-20(13,18)6-7-21(10,16)26/h3-4,10-11,13,16,18,26H,2,5-9H2,1H3,(H,24,25)/t10-,11+,13-,16-,18+,20+,21+/m0/s1
InChIKeyCVALYSHQGNNHOX-HRNDHEOUSA-N
XLogP1.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid?
The IUPAC name of (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid (CID 146684085) is (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid is C[C@H]1CO[C@@H]2C3=C(C[C@H]4[C@H](C(=O)O)CC[C@@H]5[C@@]1(O)CC[C@]254)C(=O)C=CC3=O.
What is the InChIKey of (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid?
The InChIKey is CVALYSHQGNNHOX-HRNDHEOUSA-N. The full InChI is InChI=1S/C21H24O6/c1-10-9-27-18-17-12(14(22)3-4-15(17)23)8-13-11(19(24)25)2-5-16-20(13,18)6-7-21(10,16)26/h3-4,10-11,13,16,18,26H,2,5-9H2,1H3,(H,24,25)/t10-,11+,13-,16-,18+,20+,21+/m0/s1.
What are the key properties of (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid?
(1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,14S,17S,18S)-18-hydroxy-17-methyl-9,12-dioxo-15-oxapentacyclo[12.6.0.01,6.02,18.08,13]icosa-8(13),10-diene-5-carboxylic acid is sourced from PubChem (CID 146684085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).