[(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

C28H40O8 — CID 5321771

IUPAC[(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1
InChIKeyKFFHSFCOKCGBBW-VCPDXWRASA-N
MW504.62 g/mol
LogP4.45
Rot. Bonds4

About [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

[(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (PubChem CID 5321771) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID5321771
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1
InChIKeyKFFHSFCOKCGBBW-VCPDXWRASA-N
XLogP4.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.45
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'}

Analyze [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The IUPAC name of [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate (CID 5321771) is [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate.
What is the SMILES notation for [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The canonical SMILES for [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(C)=O)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
The InChIKey is KFFHSFCOKCGBBW-VCPDXWRASA-N. The full InChI is InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1.
What are the key properties of [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate?
[(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate has a molecular weight of 504.62 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate is sourced from PubChem (CID 5321771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).