(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid

C20H26O5 — CID 15275824

IUPAC(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid
SMILESC=C1C(=O)O[C@H]2C[C@@H]1CC1=C2[C@]2(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]2CC1
InChIInChI=1S/C20H26O5/c1-10-12-8-11-4-5-14-19(2,18(23)24)7-6-15(21)20(14,3)16(11)13(9-12)25-17(10)22/h12-15,21H,1,4-9H2,2-3H3,(H,23,24)/t12-,13-,14+,15-,19+,20-/m0/s1
InChIKeyCGFRNNVBYXSTHE-GWTKTOIUSA-N
MW346.42 g/mol
LogP2.84
Rot. Bonds1

About (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid

(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid (PubChem CID 15275824) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid
PubChem CID15275824
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid
SMILESC=C1C(=O)O[C@H]2C[C@@H]1CC1=C2[C@]2(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]2CC1
InChIInChI=1S/C20H26O5/c1-10-12-8-11-4-5-14-19(2,18(23)24)7-6-15(21)20(14,3)16(11)13(9-12)25-17(10)22/h12-15,21H,1,4-9H2,2-3H3,(H,23,24)/t12-,13-,14+,15-,19+,20-/m0/s1
InChIKeyCGFRNNVBYXSTHE-GWTKTOIUSA-N
XLogP2.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 101266117
(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 11358997
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009
4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 162999805
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 44606002
(3aR,5aS,6R,9aS,9bS,11aS)-6,9a-dimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-6-carboxylic acid
CID 170988439
(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 44557094
(9R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51019424
(1R,4S,5R,9R,10S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 138113852
(3aS,5aR,6R,9bS)-6-hydroxy-9-(hydroxymethyl)-5a-methyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 16756668
(3aS,5aS,6S,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14414343
(3aS,5aR,6R,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 163101684

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid?
The IUPAC name of (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid (CID 15275824) is (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid.
What is the SMILES notation for (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid?
The canonical SMILES for (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid is C=C1C(=O)O[C@H]2C[C@@H]1CC1=C2[C@]2(C)[C@@H](O)CC[C@@](C)(C(=O)O)[C@H]2CC1.
What is the InChIKey of (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid?
The InChIKey is CGFRNNVBYXSTHE-GWTKTOIUSA-N. The full InChI is InChI=1S/C20H26O5/c1-10-12-8-11-4-5-14-19(2,18(23)24)7-6-15(21)20(14,3)16(11)13(9-12)25-17(10)22/h12-15,21H,1,4-9H2,2-3H3,(H,23,24)/t12-,13-,14+,15-,19+,20-/m0/s1.
What are the key properties of (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid?
(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid is sourced from PubChem (CID 15275824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).