(2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol

C23H34O4 — CID 22849487

IUPAC(2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol
SMILESCC1(C)COC2(CC3CC[C@@H]4C(=CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@H]3C3OC32)OC1
InChIInChI=1S/C23H34O4/c1-21(2)11-25-23(26-12-21)10-13-4-5-14-15(18(13)19-20(23)27-19)8-9-22(3)16(14)6-7-17(22)24/h8,13-14,16-20,24H,4-7,9-12H2,1-3H3/t13?,14-,16+,17+,18-,19?,20?,22+/m1/s1
InChIKeyXCYKSMFSFOHZET-GHJZSLEESA-N
MW374.52 g/mol
LogP3.68
Rot. Bonds

About (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol

(2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol (PubChem CID 22849487) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol.

Molecular Properties

Compound Name(2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol
PubChem CID22849487
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol
SMILESCC1(C)COC2(CC3CC[C@@H]4C(=CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@H]3C3OC32)OC1
InChIInChI=1S/C23H34O4/c1-21(2)11-25-23(26-12-21)10-13-4-5-14-15(18(13)19-20(23)27-19)8-9-22(3)16(14)6-7-17(22)24/h8,13-14,16-20,24H,4-7,9-12H2,1-3H3/t13?,14-,16+,17+,18-,19?,20?,22+/m1/s1
InChIKeyXCYKSMFSFOHZET-GHJZSLEESA-N
XLogP3.68
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 ≤ 53.68
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 (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol?
The IUPAC name of (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol (CID 22849487) is (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol.
What is the SMILES notation for (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol?
The canonical SMILES for (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol is CC1(C)COC2(CC3CC[C@@H]4C(=CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@@H]3C3OC32)OC1.
What is the InChIKey of (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol?
The InChIKey is XCYKSMFSFOHZET-GHJZSLEESA-N. The full InChI is InChI=1S/C23H34O4/c1-21(2)11-25-23(26-12-21)10-13-4-5-14-15(18(13)19-20(23)27-19)8-9-22(3)16(14)6-7-17(22)24/h8,13-14,16-20,24H,4-7,9-12H2,1-3H3/t13?,14-,16+,17+,18-,19?,20?,22+/m1/s1.
What are the key properties of (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol?
(2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol has a molecular weight of 374.52 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,11'S,12'S,15'S,16'S)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-1(18)-ene]-15'-ol is sourced from PubChem (CID 22849487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).