[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate

C24H40O5 — CID 50900138

IUPAC[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate
SMILESCCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C24H40O5/c1-7-8-19(26)29-24(6)12-11-18(25)23(5,27)13-17-20-15(4)9-10-16(14(2)3)21(20)22(24)28-17/h9,14,16-18,20-22,25,27H,7-8,10-13H2,1-6H3/t16-,17-,18+,20-,21-,22-,23+,24-/m1/s1
InChIKeyAOODOWQDWVZWQC-QGLKYHSXSA-N
MW408.58 g/mol
LogP4.01
Rot. Bonds4

About [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate

[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate (PubChem CID 50900138) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate
PubChem CID50900138
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate
SMILESCCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C24H40O5/c1-7-8-19(26)29-24(6)12-11-18(25)23(5,27)13-17-20-15(4)9-10-16(14(2)3)21(20)22(24)28-17/h9,14,16-18,20-22,25,27H,7-8,10-13H2,1-6H3/t16-,17-,18+,20-,21-,22-,23+,24-/m1/s1
InChIKeyAOODOWQDWVZWQC-QGLKYHSXSA-N
XLogP4.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate?
The IUPAC name of [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate (CID 50900138) is [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate.
What is the SMILES notation for [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate?
The canonical SMILES for [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate is CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate?
The InChIKey is AOODOWQDWVZWQC-QGLKYHSXSA-N. The full InChI is InChI=1S/C24H40O5/c1-7-8-19(26)29-24(6)12-11-18(25)23(5,27)13-17-20-15(4)9-10-16(14(2)3)21(20)22(24)28-17/h9,14,16-18,20-22,25,27H,7-8,10-13H2,1-6H3/t16-,17-,18+,20-,21-,22-,23+,24-/m1/s1.
What are the key properties of [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate?
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate has a molecular weight of 408.58 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] butanoate is sourced from PubChem (CID 50900138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).