(1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol

C21H32O5 — CID 10872214

IUPAC(1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol
SMILESCC1(CCCC2(O)C=CC[C@H]3C[C@@H]4C[C@@]32CCC42OCCO2)OCCO1
InChIInChI=1S/C21H32O5/c1-18(23-10-11-24-18)5-3-7-20(22)6-2-4-16-14-17-15-19(16,20)8-9-21(17)25-12-13-26-21/h2,6,16-17,22H,3-5,7-15H2,1H3/t16-,17+,19-,20?/m0/s1
InChIKeyPMXSSASLVGFEEX-ZCQXEVHSSA-N
MW364.48 g/mol
LogP3.16
Rot. Bonds4

About (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol

(1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol (PubChem CID 10872214) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol.

Molecular Properties

Compound Name(1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol
PubChem CID10872214
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol
SMILESCC1(CCCC2(O)C=CC[C@H]3C[C@@H]4C[C@@]32CCC42OCCO2)OCCO1
InChIInChI=1S/C21H32O5/c1-18(23-10-11-24-18)5-3-7-20(22)6-2-4-16-14-17-15-19(16,20)8-9-21(17)25-12-13-26-21/h2,6,16-17,22H,3-5,7-15H2,1H3/t16-,17+,19-,20?/m0/s1
InChIKeyPMXSSASLVGFEEX-ZCQXEVHSSA-N
XLogP3.16
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol?
The IUPAC name of (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol (CID 10872214) is (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol.
What is the SMILES notation for (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol?
The canonical SMILES for (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol is CC1(CCCC2(O)C=CC[C@H]3C[C@@H]4C[C@@]32CCC42OCCO2)OCCO1.
What is the InChIKey of (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol?
The InChIKey is PMXSSASLVGFEEX-ZCQXEVHSSA-N. The full InChI is InChI=1S/C21H32O5/c1-18(23-10-11-24-18)5-3-7-20(22)6-2-4-16-14-17-15-19(16,20)8-9-21(17)25-12-13-26-21/h2,6,16-17,22H,3-5,7-15H2,1H3/t16-,17+,19-,20?/m0/s1.
What are the key properties of (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol?
(1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol has a molecular weight of 364.48 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,6'S,8'R)-2'-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]spiro[1,3-dioxolane-2,9'-tricyclo[6.3.1.01,6]dodec-3-ene]-2'-ol is sourced from PubChem (CID 10872214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).