bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate

C31H38O9 — CID 121390724

IUPACbis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C31H38O9/c1-17-21-11-9-19(7-5-13-30(3)25(39-30)23(21)37-27(17)32)15-35-29(34)36-16-20-8-6-14-31(4)26(40-31)24-22(12-10-20)18(2)28(33)38-24/h7-8,21-26H,1-2,5-6,9-16H2,3-4H3/b19-7+,20-8+/t21-,22-,23-,24-,25-,26-,30+,31+/m0/s1
InChIKeyGZHMIWVGBOYMHP-HLKHRQEYSA-N
MW554.64 g/mol
LogP4.65
Rot. Bonds4

About bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate

bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate (PubChem CID 121390724) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate.

Molecular Properties

Compound Namebis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate
PubChem CID121390724
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Namebis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C31H38O9/c1-17-21-11-9-19(7-5-13-30(3)25(39-30)23(21)37-27(17)32)15-35-29(34)36-16-20-8-6-14-31(4)26(40-31)24-22(12-10-20)18(2)28(33)38-24/h7-8,21-26H,1-2,5-6,9-16H2,3-4H3/b19-7+,20-8+/t21-,22-,23-,24-,25-,26-,30+,31+/m0/s1
InChIKeyGZHMIWVGBOYMHP-HLKHRQEYSA-N
XLogP4.65
TPSA113.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate?
The IUPAC name of bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate (CID 121390724) is bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate.
What is the SMILES notation for bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate?
The canonical SMILES for bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate?
The InChIKey is GZHMIWVGBOYMHP-HLKHRQEYSA-N. The full InChI is InChI=1S/C31H38O9/c1-17-21-11-9-19(7-5-13-30(3)25(39-30)23(21)37-27(17)32)15-35-29(34)36-16-20-8-6-14-31(4)26(40-31)24-22(12-10-20)18(2)28(33)38-24/h7-8,21-26H,1-2,5-6,9-16H2,3-4H3/b19-7+,20-8+/t21-,22-,23-,24-,25-,26-,30+,31+/m0/s1.
What are the key properties of bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate?
bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate has a molecular weight of 554.64 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] carbonate is sourced from PubChem (CID 121390724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).