[(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate

C30H44O10 — CID 122187831

IUPAC[(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)CC[C@H]3[C@@H](/C=C(\C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H]1C)C3(C)C
InChIInChI=1S/C30H44O10/c1-15-13-23-22(28(23,8)9)11-12-29(10,39-20(6)34)27(38-19(5)33)24-25(36-17(3)31)16(2)14-30(24,40-21(7)35)26(15)37-18(4)32/h13,16,22-27H,11-12,14H2,1-10H3/b15-13+/t16-,22-,23+,24+,25-,26-,27+,29+,30+/m0/s1
InChIKeyKRBYMEDZQXIEBP-BMMGRBQQSA-N
MW564.67 g/mol
LogP4.07
Rot. Bonds5

About [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate

[(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate (PubChem CID 122187831) has the molecular formula C30H44O10 and a molecular weight of 564.67 g/mol. Its IUPAC name is [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
PubChem CID122187831
Molecular FormulaC30H44O10
Molecular Weight564.67 g/mol
Exact Mass564.29
IUPAC Name[(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)CC[C@H]3[C@@H](/C=C(\C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H]1C)C3(C)C
InChIInChI=1S/C30H44O10/c1-15-13-23-22(28(23,8)9)11-12-29(10,39-20(6)34)27(38-19(5)33)24-25(36-17(3)31)16(2)14-30(24,40-21(7)35)26(15)37-18(4)32/h13,16,22-27H,11-12,14H2,1-10H3/b15-13+/t16-,22-,23+,24+,25-,26-,27+,29+,30+/m0/s1
InChIKeyKRBYMEDZQXIEBP-BMMGRBQQSA-N
XLogP4.07
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 54.07
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 [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
The IUPAC name of [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate (CID 122187831) is [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate.
What is the SMILES notation for [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
The canonical SMILES for [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@](C)(OC(C)=O)CC[C@H]3[C@@H](/C=C(\C)[C@H](OC(C)=O)[C@@]2(OC(C)=O)C[C@@H]1C)C3(C)C.
What is the InChIKey of [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
The InChIKey is KRBYMEDZQXIEBP-BMMGRBQQSA-N. The full InChI is InChI=1S/C30H44O10/c1-15-13-23-22(28(23,8)9)11-12-29(10,39-20(6)34)27(38-19(5)33)24-25(36-17(3)31)16(2)14-30(24,40-21(7)35)26(15)37-18(4)32/h13,16,22-27H,11-12,14H2,1-10H3/b15-13+/t16-,22-,23+,24+,25-,26-,27+,29+,30+/m0/s1.
What are the key properties of [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate?
[(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate has a molecular weight of 564.67 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3E,5R,7S,10R,11R,12R,13S,14S)-1,2,10,11-tetraacetyloxy-3,6,6,10,14-pentamethyl-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] acetate is sourced from PubChem (CID 122187831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).