1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine

C26H37NO — CID 70995961

IUPAC1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine
SMILESCC12CCC3C4CCC(N5CCCC5)=CC4=CCC3C1C1CC1[C@@]21CCCO1
InChIInChI=1S/C26H37NO/c1-25-11-9-20-19-8-6-18(27-12-2-3-13-27)15-17(19)5-7-21(20)24(25)22-16-23(22)26(25)10-4-14-28-26/h5,15,19-24H,2-4,6-14,16H2,1H3/t19?,20?,21?,22?,23?,24?,25?,26-/m0/s1
InChIKeyXIURPIVYQPTCNO-BBXSMJJQSA-N
MW379.59 g/mol
LogP5.55
Rot. Bonds1

About 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine

1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine (PubChem CID 70995961) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine
PubChem CID70995961
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine
SMILESCC12CCC3C4CCC(N5CCCC5)=CC4=CCC3C1C1CC1[C@@]21CCCO1
InChIInChI=1S/C26H37NO/c1-25-11-9-20-19-8-6-18(27-12-2-3-13-27)15-17(19)5-7-21(20)24(25)22-16-23(22)26(25)10-4-14-28-26/h5,15,19-24H,2-4,6-14,16H2,1H3/t19?,20?,21?,22?,23?,24?,25?,26-/m0/s1
InChIKeyXIURPIVYQPTCNO-BBXSMJJQSA-N
XLogP5.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine?
The IUPAC name of 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine (CID 70995961) is 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine.
What is the SMILES notation for 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine?
The canonical SMILES for 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine is CC12CCC3C4CCC(N5CCCC5)=CC4=CCC3C1C1CC1[C@@]21CCCO1.
What is the InChIKey of 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine?
The InChIKey is XIURPIVYQPTCNO-BBXSMJJQSA-N. The full InChI is InChI=1S/C26H37NO/c1-25-11-9-20-19-8-6-18(27-12-2-3-13-27)15-17(19)5-7-21(20)24(25)22-16-23(22)26(25)10-4-14-28-26/h5,15,19-24H,2-4,6-14,16H2,1H3/t19?,20?,21?,22?,23?,24?,25?,26-/m0/s1.
What are the key properties of 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine?
1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine has a molecular weight of 379.59 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-7'-methylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-diene]-14'-yl]pyrrolidine is sourced from PubChem (CID 70995961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).