(1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]

C26H37FO4 — CID 11015558

IUPAC(1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
SMILESC=C(OC)[C@@]1(F)CC[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCC(C)(C)CO6
InChIInChI=1S/C26H37FO4/c1-17(28-5)25(27)11-8-19-18-6-10-23-14-24(29-15-21(2,3)16-30-24)12-13-26(23,31-23)20(18)7-9-22(19,25)4/h7,18-19H,1,6,8-16H2,2-5H3/t18-,19-,22-,23+,25-,26+/m0/s1
InChIKeyLRKBSFAUZAWEAT-USCKFWDHSA-N
MW432.58 g/mol
LogP5.47
Rot. Bonds2

About (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]

(1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] (PubChem CID 11015558) has the molecular formula C26H37FO4 and a molecular weight of 432.58 g/mol. Its IUPAC name is (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene].

Molecular Properties

Compound Name(1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
PubChem CID11015558
Molecular FormulaC26H37FO4
Molecular Weight432.58 g/mol
Exact Mass432.27
IUPAC Name(1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
SMILESC=C(OC)[C@@]1(F)CC[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCC(C)(C)CO6
InChIInChI=1S/C26H37FO4/c1-17(28-5)25(27)11-8-19-18-6-10-23-14-24(29-15-21(2,3)16-30-24)12-13-26(23,31-23)20(18)7-9-22(19,25)4/h7,18-19H,1,6,8-16H2,2-5H3/t18-,19-,22-,23+,25-,26+/m0/s1
InChIKeyLRKBSFAUZAWEAT-USCKFWDHSA-N
XLogP5.47
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The IUPAC name of (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] (CID 11015558) is (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene].
What is the SMILES notation for (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The canonical SMILES for (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] is C=C(OC)[C@@]1(F)CC[C@H]2[C@@H]3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]21C)OCC(C)(C)CO6.
What is the InChIKey of (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
The InChIKey is LRKBSFAUZAWEAT-USCKFWDHSA-N. The full InChI is InChI=1S/C26H37FO4/c1-17(28-5)25(27)11-8-19-18-6-10-23-14-24(29-15-21(2,3)16-30-24)12-13-26(23,31-23)20(18)7-9-22(19,25)4/h7,18-19H,1,6,8-16H2,2-5H3/t18-,19-,22-,23+,25-,26+/m0/s1.
What are the key properties of (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]?
(1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] has a molecular weight of 432.58 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'R,9'S,10'S,13'R)-6'-fluoro-6'-(1-methoxyethenyl)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene] is sourced from PubChem (CID 11015558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).