(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol

C30H40O5 — CID 67832491

IUPAC(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
SMILESCCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C30H40O5/c1-4-33-30-16-20(30)15-25-22-9-11-28(31)18-29(34-13-14-35-29)12-10-24(28)26(22)23(17-27(25,30)2)19-5-7-21(32-3)8-6-19/h5-8,20,22-23,25,31H,4,9-18H2,1-3H3/t20-,22-,23+,25-,27-,28+,30-/m0/s1
InChIKeyKSHUAOWOZVFKNP-ZLHXMBBTSA-N
MW480.65 g/mol
LogP5.37
Rot. Bonds4

About (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol

(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol (PubChem CID 67832491) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol.

Molecular Properties

Compound Name(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
PubChem CID67832491
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
SMILESCCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]12C)OCCO5
InChIInChI=1S/C30H40O5/c1-4-33-30-16-20(30)15-25-22-9-11-28(31)18-29(34-13-14-35-29)12-10-24(28)26(22)23(17-27(25,30)2)19-5-7-21(32-3)8-6-19/h5-8,20,22-23,25,31H,4,9-18H2,1-3H3/t20-,22-,23+,25-,27-,28+,30-/m0/s1
InChIKeyKSHUAOWOZVFKNP-ZLHXMBBTSA-N
XLogP5.37
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
The IUPAC name of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol (CID 67832491) is (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol.
What is the SMILES notation for (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
The canonical SMILES for (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol is CCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(OC)cc3)C[C@@]12C)OCCO5.
What is the InChIKey of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
The InChIKey is KSHUAOWOZVFKNP-ZLHXMBBTSA-N. The full InChI is InChI=1S/C30H40O5/c1-4-33-30-16-20(30)15-25-22-9-11-28(31)18-29(34-13-14-35-29)12-10-24(28)26(22)23(17-27(25,30)2)19-5-7-21(32-3)8-6-19/h5-8,20,22-23,25,31H,4,9-18H2,1-3H3/t20-,22-,23+,25-,27-,28+,30-/m0/s1.
What are the key properties of (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol?
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol has a molecular weight of 480.65 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol is sourced from PubChem (CID 67832491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).