[(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate

C26H36O9 — CID 44605890

IUPAC[(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C1C[C@@H](O)[C@@H]2O[C@@]2(C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H36O9/c1-13(2)10-21(32-15(4)27)23(33-16(5)28)19-12-31-25(34-17(6)29)22-14(3)11-20(30)24-26(7,35-24)9-8-18(19)22/h10,12,18,20-25,30H,3,8-9,11H2,1-2,4-7H3/t18-,20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyHVSHDPHIYMYJMM-BLQWUNODSA-N
MW492.57 g/mol
LogP3.11
Rot. Bonds6

About [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate

[(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (PubChem CID 44605890) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
PubChem CID44605890
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C1C[C@@H](O)[C@@H]2O[C@@]2(C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H36O9/c1-13(2)10-21(32-15(4)27)23(33-16(5)28)19-12-31-25(34-17(6)29)22-14(3)11-20(30)24-26(7,35-24)9-8-18(19)22/h10,12,18,20-25,30H,3,8-9,11H2,1-2,4-7H3/t18-,20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeyHVSHDPHIYMYJMM-BLQWUNODSA-N
XLogP3.11
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.11
H-Bond Donors ≤ 51
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The IUPAC name of [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (CID 44605890) is [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate.
What is the SMILES notation for [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The canonical SMILES for [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is C=C1C[C@@H](O)[C@@H]2O[C@@]2(C)CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The InChIKey is HVSHDPHIYMYJMM-BLQWUNODSA-N. The full InChI is InChI=1S/C26H36O9/c1-13(2)10-21(32-15(4)27)23(33-16(5)28)19-12-31-25(34-17(6)29)22-14(3)11-20(30)24-26(7,35-24)9-8-18(19)22/h10,12,18,20-25,30H,3,8-9,11H2,1-2,4-7H3/t18-,20-,21+,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
[(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate has a molecular weight of 492.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6S,7R,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is sourced from PubChem (CID 44605890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).