(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid

C20H24O7 — CID 10785747

IUPAC(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
SMILESC=C(C)[C@H]1CCC2=C[C@@H](C[C@@](C)(O)[C@H](O)c3cc(C(=O)O)c(o3)C1)OC2=O
InChIInChI=1S/C20H24O7/c1-10(2)11-4-5-12-6-13(26-19(12)24)9-20(3,25)17(21)16-8-14(18(22)23)15(7-11)27-16/h6,8,11,13,17,21,25H,1,4-5,7,9H2,2-3H3,(H,22,23)/t11-,13-,17+,20+/m0/s1
InChIKeyDTHXVQSKJAOUHP-ZKQLBMBFSA-N
MW376.41 g/mol
LogP2.53
Rot. Bonds2

About (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid

(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid (PubChem CID 10785747) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
PubChem CID10785747
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
SMILESC=C(C)[C@H]1CCC2=C[C@@H](C[C@@](C)(O)[C@H](O)c3cc(C(=O)O)c(o3)C1)OC2=O
InChIInChI=1S/C20H24O7/c1-10(2)11-4-5-12-6-13(26-19(12)24)9-20(3,25)17(21)16-8-14(18(22)23)15(7-11)27-16/h6,8,11,13,17,21,25H,1,4-5,7,9H2,2-3H3,(H,22,23)/t11-,13-,17+,20+/m0/s1
InChIKeyDTHXVQSKJAOUHP-ZKQLBMBFSA-N
XLogP2.53
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid with MolForge

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Related Compounds

methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
(4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione
CID 162920199
(2R,8S)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid
CID 10543140
(2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid
CID 11723048
[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
CID 163059535
(2Z,5S,11R,12R)-12-methoxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135737641
(4S,5Z,7S,10R,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889432
(4S,5Z,7S,10S,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889434
methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 15720530
methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 74052259
[(2Z,5S,11R,12S)-3,14-dimethyl-7,13-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
CID 135665597
(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
CID 10593413

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid?
The IUPAC name of (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid (CID 10785747) is (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid.
What is the SMILES notation for (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid?
The canonical SMILES for (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid is C=C(C)[C@H]1CCC2=C[C@@H](C[C@@](C)(O)[C@H](O)c3cc(C(=O)O)c(o3)C1)OC2=O.
What is the InChIKey of (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid?
The InChIKey is DTHXVQSKJAOUHP-ZKQLBMBFSA-N. The full InChI is InChI=1S/C20H24O7/c1-10(2)11-4-5-12-6-13(26-19(12)24)9-20(3,25)17(21)16-8-14(18(22)23)15(7-11)27-16/h6,8,11,13,17,21,25H,1,4-5,7,9H2,2-3H3,(H,22,23)/t11-,13-,17+,20+/m0/s1.
What are the key properties of (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid?
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid is sourced from PubChem (CID 10785747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).