(1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol

C29H40O5 — CID 88604037

IUPAC(1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol
SMILESC=C[C@H]1C[C@@]2(C)[C@@H]([C@@H]3C[C@@H]3[C@@]2(O)C#CCO)[C@@H]2CC[C@@]3(O)CC4(CCC3=C21)CC(C)(C)COO4
InChIInChI=1S/C29H40O5/c1-5-18-14-26(4)24(20-13-22(20)29(26,32)9-6-12-30)19-7-11-28(31)16-27(10-8-21(28)23(18)19)15-25(2,3)17-33-34-27/h5,18-20,22,24,30-32H,1,7-8,10-17H2,2-4H3/t18-,19+,20+,22-,24+,26-,27?,28+,29-/m0/s1
InChIKeyRLYSEYURLCFXQU-JECVYVHSSA-N
MW468.63 g/mol
LogP3.93
Rot. Bonds1

About (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol

(1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol (PubChem CID 88604037) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol.

Molecular Properties

Compound Name(1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol
PubChem CID88604037
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol
SMILESC=C[C@H]1C[C@@]2(C)[C@@H]([C@@H]3C[C@@H]3[C@@]2(O)C#CCO)[C@@H]2CC[C@@]3(O)CC4(CCC3=C21)CC(C)(C)COO4
InChIInChI=1S/C29H40O5/c1-5-18-14-26(4)24(20-13-22(20)29(26,32)9-6-12-30)19-7-11-28(31)16-27(10-8-21(28)23(18)19)15-25(2,3)17-33-34-27/h5,18-20,22,24,30-32H,1,7-8,10-17H2,2-4H3/t18-,19+,20+,22-,24+,26-,27?,28+,29-/m0/s1
InChIKeyRLYSEYURLCFXQU-JECVYVHSSA-N
XLogP3.93
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol?
The IUPAC name of (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol (CID 88604037) is (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol.
What is the SMILES notation for (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol?
The canonical SMILES for (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol is C=C[C@H]1C[C@@]2(C)[C@@H]([C@@H]3C[C@@H]3[C@@]2(O)C#CCO)[C@@H]2CC[C@@]3(O)CC4(CCC3=C21)CC(C)(C)COO4.
What is the InChIKey of (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol?
The InChIKey is RLYSEYURLCFXQU-JECVYVHSSA-N. The full InChI is InChI=1S/C29H40O5/c1-5-18-14-26(4)24(20-13-22(20)29(26,32)9-6-12-30)19-7-11-28(31)16-27(10-8-21(28)23(18)19)15-25(2,3)17-33-34-27/h5,18-20,22,24,30-32H,1,7-8,10-17H2,2-4H3/t18-,19+,20+,22-,24+,26-,27?,28+,29-/m0/s1.
What are the key properties of (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol?
(1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol has a molecular weight of 468.63 g/mol, XLogP of 3.93, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'S,5'S,6'S,7'S,9'R,16'R)-9'-ethenyl-6'-(3-hydroxyprop-1-ynyl)-5,5,7'-trimethylspiro[dioxane-3,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-10-ene]-6',16'-diol is sourced from PubChem (CID 88604037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).