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

C23H34O4 — CID 10992393

IUPAC(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@]4(C)[C@@H](O)CC[C@@H]34)C2)OC1
InChIInChI=1S/C23H34O4/c1-19(2)13-25-22(26-14-19)10-11-23-17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,12-22)27-23/h7,15-16,18,24H,4-6,8-14H2,1-3H3/t15-,16-,18-,20-,21+,23+/m0/s1
InChIKeyVUAXZABSVFJVOM-SSKYMUOVSA-N
MW374.52 g/mol
LogP3.96
Rot. Bonds

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

(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (PubChem CID 10992393) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.

Molecular Properties

Compound Name(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
PubChem CID10992393
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@]4(C)[C@@H](O)CC[C@@H]34)C2)OC1
InChIInChI=1S/C23H34O4/c1-19(2)13-25-22(26-14-19)10-11-23-17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,12-22)27-23/h7,15-16,18,24H,4-6,8-14H2,1-3H3/t15-,16-,18-,20-,21+,23+/m0/s1
InChIKeyVUAXZABSVFJVOM-SSKYMUOVSA-N
XLogP3.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The IUPAC name of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (CID 10992393) is (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.
What is the SMILES notation for (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The canonical SMILES for (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is CC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@]4(C)[C@@H](O)CC[C@@H]34)C2)OC1.
What is the InChIKey of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The InChIKey is VUAXZABSVFJVOM-SSKYMUOVSA-N. The full InChI is InChI=1S/C23H34O4/c1-19(2)13-25-22(26-14-19)10-11-23-17-7-8-20(3)16(4-5-18(20)24)15(17)6-9-21(23,12-22)27-23/h7,15-16,18,24H,4-6,8-14H2,1-3H3/t15-,16-,18-,20-,21+,23+/m0/s1.
What are the key properties of (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol has a molecular weight of 374.52 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is sourced from PubChem (CID 10992393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).