2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid

C18H18O8 — CID 102220230

IUPAC2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
SMILESCCC[C@H]1O[C@H](CC(=O)O)[C@@H](O)[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C18H18O8/c1-2-4-11-17-16(24)13-8(5-3-6-9(13)19)14(22)18(17,26-17)15(23)10(25-11)7-12(20)21/h3,5-6,10-11,15,19,23H,2,4,7H2,1H3,(H,20,21)/t10-,11-,15-,17+,18+/m1/s1
InChIKeyMZDTVMJQBVIEHD-PBYUSECUSA-N
MW362.33 g/mol
LogP0.68
Rot. Bonds4

About 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid

2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid (PubChem CID 102220230) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
PubChem CID102220230
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
SMILESCCC[C@H]1O[C@H](CC(=O)O)[C@@H](O)[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C18H18O8/c1-2-4-11-17-16(24)13-8(5-3-6-9(13)19)14(22)18(17,26-17)15(23)10(25-11)7-12(20)21/h3,5-6,10-11,15,19,23H,2,4,7H2,1H3,(H,20,21)/t10-,11-,15-,17+,18+/m1/s1
InChIKeyMZDTVMJQBVIEHD-PBYUSECUSA-N
XLogP0.68
TPSA133.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid with MolForge

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Related Compounds

2-[(10R,11R,13S)-7-hydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 162864519
4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
CID 85057577
2-[(1R,10R,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 98052014
2-[(1S,10S,11S,13S)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 124853646
2-[(1R,3R,4aS,10aR)-4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 95790060
2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 163056299
2-[(1R,3R)-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 163056300
2-[(1S,3R,4aR,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 12804717
2-[(1S,3R,10aS)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 162918404
2-[(1S,3R,4aS,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
CID 3055649
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
2-[(1R,13S,14S,23S,25S)-9,20-dihydroxy-23-methyl-15,22-dioxo-12,24-dioxahexacyclo[11.9.3.01,14.02,11.05,10.016,21]pentacosa-2(11),3,5(10),6,8,16(21),17,19-octaen-25-yl]acetic acid
CID 177473162

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid?
The IUPAC name of 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid (CID 102220230) is 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid.
What is the SMILES notation for 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid?
The canonical SMILES for 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid is CCC[C@H]1O[C@H](CC(=O)O)[C@@H](O)[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid?
The InChIKey is MZDTVMJQBVIEHD-PBYUSECUSA-N. The full InChI is InChI=1S/C18H18O8/c1-2-4-11-17-16(24)13-8(5-3-6-9(13)19)14(22)18(17,26-17)15(23)10(25-11)7-12(20)21/h3,5-6,10-11,15,19,23H,2,4,7H2,1H3,(H,20,21)/t10-,11-,15-,17+,18+/m1/s1.
What are the key properties of 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid?
2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid has a molecular weight of 362.33 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid is sourced from PubChem (CID 102220230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).