octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate

C32H32O16 — CID 11093617

IUPACoctamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate
SMILESCOC(=O)C1=C[C@H]2[C@@]3(C(=O)OC)C=C[C@](C(=O)OC)([C@@H]4[C@H]3[C@@]3(C(=O)OC)[C@@H]5C(C(=O)OC)=C(C(=O)OC)[C@@H]5[C@@]43C(=O)OC)[C@@]12C(=O)OC
InChIInChI=1S/C32H32O16/c1-41-20(33)12-11-13-28(23(36)44-4)9-10-29(24(37)45-5,30(12,13)25(38)46-6)19-18(28)31(26(39)47-7)16-14(21(34)42-2)15(22(35)43-3)17(16)32(19,31)27(40)48-8/h9-11,13,16-19H,1-8H3/t13-,16+,17-,18+,19-,28-,29+,30-,31+,32-/m0/s1
InChIKeyIGNCIGHWPMIHJC-IGGTUZFWSA-N
MW672.59 g/mol
LogP-0.76
Rot. Bonds8

About octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate

octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate (PubChem CID 11093617) has the molecular formula C32H32O16 and a molecular weight of 672.59 g/mol. Its IUPAC name is octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate.

Molecular Properties

Compound Nameoctamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate
PubChem CID11093617
Molecular FormulaC32H32O16
Molecular Weight672.59 g/mol
Exact Mass672.17
IUPAC Nameoctamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate
SMILESCOC(=O)C1=C[C@H]2[C@@]3(C(=O)OC)C=C[C@](C(=O)OC)([C@@H]4[C@H]3[C@@]3(C(=O)OC)[C@@H]5C(C(=O)OC)=C(C(=O)OC)[C@@H]5[C@@]43C(=O)OC)[C@@]12C(=O)OC
InChIInChI=1S/C32H32O16/c1-41-20(33)12-11-13-28(23(36)44-4)9-10-29(24(37)45-5,30(12,13)25(38)46-6)19-18(28)31(26(39)47-7)16-14(21(34)42-2)15(22(35)43-3)17(16)32(19,31)27(40)48-8/h9-11,13,16-19H,1-8H3/t13-,16+,17-,18+,19-,28-,29+,30-,31+,32-/m0/s1
InChIKeyIGNCIGHWPMIHJC-IGGTUZFWSA-N
XLogP-0.76
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.59
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate?
The IUPAC name of octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate (CID 11093617) is octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate.
What is the SMILES notation for octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate?
The canonical SMILES for octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate is COC(=O)C1=C[C@H]2[C@@]3(C(=O)OC)C=C[C@](C(=O)OC)([C@@H]4[C@H]3[C@@]3(C(=O)OC)[C@@H]5C(C(=O)OC)=C(C(=O)OC)[C@@H]5[C@@]43C(=O)OC)[C@@]12C(=O)OC.
What is the InChIKey of octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate?
The InChIKey is IGNCIGHWPMIHJC-IGGTUZFWSA-N. The full InChI is InChI=1S/C32H32O16/c1-41-20(33)12-11-13-28(23(36)44-4)9-10-29(24(37)45-5,30(12,13)25(38)46-6)19-18(28)31(26(39)47-7)16-14(21(34)42-2)15(22(35)43-3)17(16)32(19,31)27(40)48-8/h9-11,13,16-19H,1-8H3/t13-,16+,17-,18+,19-,28-,29+,30-,31+,32-/m0/s1.
What are the key properties of octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate?
octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate has a molecular weight of 672.59 g/mol, XLogP of -0.76, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octamethyl (1R,2R,3R,4S,7R,8R,9R,10S,11S,14S)-hexacyclo[8.4.2.02,9.03,8.04,7.011,14]hexadeca-5,12,15-triene-1,3,5,6,8,10,11,12-octacarboxylate is sourced from PubChem (CID 11093617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).