[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate

C25H38O7 — CID 122179262

IUPAC[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O
InChIInChI=1S/C25H38O7/c1-14(2)12-19(26)30-21-16(4)13-17-20(27)15(3)8-10-23(5,6)18-9-11-24(7,32-18)22(28)25(21,29)31-17/h8,10,12,15-18,21-22,28-29H,9,11,13H2,1-7H3/b10-8+/t15-,16+,17+,18-,21+,22-,24+,25-/m0/s1
InChIKeyLWBOLXISYJZCPC-BBMYCWDOSA-N
MW450.57 g/mol
LogP3.08
Rot. Bonds2

About [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate

[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate (PubChem CID 122179262) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate
PubChem CID122179262
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O
InChIInChI=1S/C25H38O7/c1-14(2)12-19(26)30-21-16(4)13-17-20(27)15(3)8-10-23(5,6)18-9-11-24(7,32-18)22(28)25(21,29)31-17/h8,10,12,15-18,21-22,28-29H,9,11,13H2,1-7H3/b10-8+/t15-,16+,17+,18-,21+,22-,24+,25-/m0/s1
InChIKeyLWBOLXISYJZCPC-BBMYCWDOSA-N
XLogP3.08
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate (CID 122179262) is [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O.
What is the InChIKey of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate?
The InChIKey is LWBOLXISYJZCPC-BBMYCWDOSA-N. The full InChI is InChI=1S/C25H38O7/c1-14(2)12-19(26)30-21-16(4)13-17-20(27)15(3)8-10-23(5,6)18-9-11-24(7,32-18)22(28)25(21,29)31-17/h8,10,12,15-18,21-22,28-29H,9,11,13H2,1-7H3/b10-8+/t15-,16+,17+,18-,21+,22-,24+,25-/m0/s1.
What are the key properties of [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate?
[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate has a molecular weight of 450.57 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 122179262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).