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

C26H36O8 — CID 11496604

IUPAC[(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C1CC[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/C26H36O8/c1-14(2)12-21(31-16(4)27)24(32-17(5)28)20-13-30-25(33-18(6)29)23-15(3)8-9-22-26(7,34-22)11-10-19(20)23/h12-13,19,21-25H,3,8-11H2,1-2,4-7H3/t19-,21+,22+,23+,24-,25-,26+/m1/s1
InChIKeyLZOTVBPEWGLGQP-FOXVASFYSA-N
MW476.57 g/mol
LogP4.14
Rot. Bonds6

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

[(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (PubChem CID 11496604) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-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,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
PubChem CID11496604
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C1CC[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/C26H36O8/c1-14(2)12-21(31-16(4)27)24(32-17(5)28)20-13-30-25(33-18(6)29)23-15(3)8-9-22-26(7,34-22)11-10-19(20)23/h12-13,19,21-25H,3,8-11H2,1-2,4-7H3/t19-,21+,22+,23+,24-,25-,26+/m1/s1
InChIKeyLZOTVBPEWGLGQP-FOXVASFYSA-N
XLogP4.14
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-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,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-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,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (CID 11496604) is [(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-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,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-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,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is C=C1CC[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,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The InChIKey is LZOTVBPEWGLGQP-FOXVASFYSA-N. The full InChI is InChI=1S/C26H36O8/c1-14(2)12-21(31-16(4)27)24(32-17(5)28)20-13-30-25(33-18(6)29)23-15(3)8-9-22-26(7,34-22)11-10-19(20)23/h12-13,19,21-25H,3,8-11H2,1-2,4-7H3/t19-,21+,22+,23+,24-,25-,26+/m1/s1.
What are the key properties of [(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
[(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate has a molecular weight of 476.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is sourced from PubChem (CID 11496604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).