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

C26H36O8 — CID 10576568

IUPAC[(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C(C)C(CC(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12)OC(C)=O
InChIInChI=1S/C26H36O8/c1-14(2)21(31-16(4)27)12-22(32-17(5)28)20-13-30-25(33-18(6)29)24-15(3)8-9-23-26(7,34-23)11-10-19(20)24/h13,19,21-25H,1,3,8-12H2,2,4-7H3/t19-,21?,22?,23+,24+,25-,26+/m1/s1
InChIKeySZTGVAKQVBJJHW-DUIVHFCPSA-N
MW476.57 g/mol
LogP4.14
Rot. Bonds7

About [(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-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-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (PubChem CID 10576568) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-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-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
PubChem CID10576568
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
SMILESC=C(C)C(CC(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12)OC(C)=O
InChIInChI=1S/C26H36O8/c1-14(2)21(31-16(4)27)12-22(32-17(5)28)20-13-30-25(33-18(6)29)24-15(3)8-9-23-26(7,34-23)11-10-19(20)24/h13,19,21-25H,1,3,8-12H2,2,4-7H3/t19-,21?,22?,23+,24+,25-,26+/m1/s1
InChIKeySZTGVAKQVBJJHW-DUIVHFCPSA-N
XLogP4.14
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
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-(1,3-diacetyloxy-4-methylpent-4-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-(1,3-diacetyloxy-4-methylpent-4-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-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate (CID 10576568) is [(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-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-(1,3-diacetyloxy-4-methylpent-4-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-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is C=C(C)C(CC(OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12)OC(C)=O.
What is the InChIKey of [(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate?
The InChIKey is SZTGVAKQVBJJHW-DUIVHFCPSA-N. The full InChI is InChI=1S/C26H36O8/c1-14(2)21(31-16(4)27)12-22(32-17(5)28)20-13-30-25(33-18(6)29)24-15(3)8-9-23-26(7,34-23)11-10-19(20)24/h13,19,21-25H,1,3,8-12H2,2,4-7H3/t19-,21?,22?,23+,24+,25-,26+/m1/s1.
What are the key properties of [(1S,4S,6S,10R,11R)-14-(1,3-diacetyloxy-4-methylpent-4-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-(1,3-diacetyloxy-4-methylpent-4-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, 7 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-(1,3-diacetyloxy-4-methylpent-4-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate is sourced from PubChem (CID 10576568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).