(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione

C18H24O5 — CID 10336135

IUPAC(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione
SMILESCCO[C@@H]1C[C@@H]2CCCC3=C2[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]1[C@@H]3CC
InChIInChI=1S/C18H24O5/c1-3-10-11-7-5-6-9-8-12(21-4-2)22-16(13(9)11)15-14(10)17(19)23-18(15)20/h9-10,12,14-16H,3-8H2,1-2H3/t9-,10+,12-,14+,15+,16-/m0/s1
InChIKeyFDUYCHAISFFUGZ-JGVWZZTMSA-N
MW320.39 g/mol
LogP2.59
Rot. Bonds3

About (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione

(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione (PubChem CID 10336135) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione.

Molecular Properties

Compound Name(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione
PubChem CID10336135
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione
SMILESCCO[C@@H]1C[C@@H]2CCCC3=C2[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]1[C@@H]3CC
InChIInChI=1S/C18H24O5/c1-3-10-11-7-5-6-9-8-12(21-4-2)22-16(13(9)11)15-14(10)17(19)23-18(15)20/h9-10,12,14-16H,3-8H2,1-2H3/t9-,10+,12-,14+,15+,16-/m0/s1
InChIKeyFDUYCHAISFFUGZ-JGVWZZTMSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione with MolForge

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Related Compounds

7-O,8-O-diethyl 12-O-methyl (3R,5S,6S,7R,8S)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
CID 134864784
methyl (2S,7S,8R,9R,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 10042531
methyl (2S,7S,8R,9R,11S,13S)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 10246302
methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate
CID 11021383
trimethyl (1R,3R,5S,6S,7S,8R)-3-ethoxy-6,10,10-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-9(13)-ene-7,8,12-tricarboxylate
CID 101236998
methyl (2R,7R,8S,9S,11R,13R)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101674612
methyl (2R,7R,8S,9S,11S,13S)-11-ethoxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-1(17)-ene-8-carboxylate
CID 101674613

Frequently Asked Questions

What is the IUPAC name of (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione?
The IUPAC name of (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione (CID 10336135) is (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione.
What is the SMILES notation for (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione?
The canonical SMILES for (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione is CCO[C@@H]1C[C@@H]2CCCC3=C2[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]1[C@@H]3CC.
What is the InChIKey of (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione?
The InChIKey is FDUYCHAISFFUGZ-JGVWZZTMSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-10-11-7-5-6-9-8-12(21-4-2)22-16(13(9)11)15-14(10)17(19)23-18(15)20/h9-10,12,14-16H,3-8H2,1-2H3/t9-,10+,12-,14+,15+,16-/m0/s1.
What are the key properties of (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione?
(5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione has a molecular weight of 320.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,9R,10R,14R,15S)-7-ethoxy-15-ethyl-8,12-dioxatetracyclo[7.6.1.05,16.010,14]hexadec-1(16)-ene-11,13-dione is sourced from PubChem (CID 10336135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).