[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate

C33H48O10 — CID 5321770

IUPAC[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H48O10/c1-12-16(2)31(38)43-24-15-17(3)25-29(41-21(7)36)30(42-22(8)37)33(11)14-13-23(39-19(5)34)18(4)26(33)28(40-20(6)35)27(24)32(25,9)10/h16,23-24,26-30H,4,12-15H2,1-3,5-11H3/t16?,23-,24-,26-,27-,28-,29+,30-,33+/m0/s1
InChIKeyNDUFGVRVJKHNKE-CFBDZCFDSA-N
MW604.74 g/mol
LogP5.02
Rot. Bonds7

About [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate

[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate (PubChem CID 5321770) has the molecular formula C33H48O10 and a molecular weight of 604.74 g/mol. Its IUPAC name is [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate
PubChem CID5321770
Molecular FormulaC33H48O10
Molecular Weight604.74 g/mol
Exact Mass604.32
IUPAC Name[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate
SMILESC=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H48O10/c1-12-16(2)31(38)43-24-15-17(3)25-29(41-21(7)36)30(42-22(8)37)33(11)14-13-23(39-19(5)34)18(4)26(33)28(40-20(6)35)27(24)32(25,9)10/h16,23-24,26-30H,4,12-15H2,1-3,5-11H3/t16?,23-,24-,26-,27-,28-,29+,30-,33+/m0/s1
InChIKeyNDUFGVRVJKHNKE-CFBDZCFDSA-N
XLogP5.02
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate?
The IUPAC name of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate (CID 5321770) is [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate.
What is the SMILES notation for [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate?
The canonical SMILES for [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate is C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)C(C)CC)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate?
The InChIKey is NDUFGVRVJKHNKE-CFBDZCFDSA-N. The full InChI is InChI=1S/C33H48O10/c1-12-16(2)31(38)43-24-15-17(3)25-29(41-21(7)36)30(42-22(8)37)33(11)14-13-23(39-19(5)34)18(4)26(33)28(40-20(6)35)27(24)32(25,9)10/h16,23-24,26-30H,4,12-15H2,1-3,5-11H3/t16?,23-,24-,26-,27-,28-,29+,30-,33+/m0/s1.
What are the key properties of [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate?
[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate has a molecular weight of 604.74 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylbutanoate is sourced from PubChem (CID 5321770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).