(3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole

C19H31N — CID 118506980

IUPAC(3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole
SMILESC=CC1=C(/C=C\C)N(C)[C@H]2CCCCC[C@@H](C)CC[C@@H]12
InChIInChI=1S/C19H31N/c1-5-10-18-16(6-2)17-14-13-15(3)11-8-7-9-12-19(17)20(18)4/h5-6,10,15,17,19H,2,7-9,11-14H2,1,3-4H3/b10-5-/t15-,17+,19+/m1/s1
InChIKeyWUTVNDNDPUCEPH-DYMXTRGXSA-N
MW273.46 g/mol
LogP5.31
Rot. Bonds2

About (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole

(3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole (PubChem CID 118506980) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole.

Molecular Properties

Compound Name(3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole
PubChem CID118506980
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name(3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole
SMILESC=CC1=C(/C=C\C)N(C)[C@H]2CCCCC[C@@H](C)CC[C@@H]12
InChIInChI=1S/C19H31N/c1-5-10-18-16(6-2)17-14-13-15(3)11-8-7-9-12-19(17)20(18)4/h5-6,10,15,17,19H,2,7-9,11-14H2,1,3-4H3/b10-5-/t15-,17+,19+/m1/s1
InChIKeyWUTVNDNDPUCEPH-DYMXTRGXSA-N
XLogP5.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole?
The IUPAC name of (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole (CID 118506980) is (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole.
What is the SMILES notation for (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole?
The canonical SMILES for (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole is C=CC1=C(/C=C\C)N(C)[C@H]2CCCCC[C@@H](C)CC[C@@H]12.
What is the InChIKey of (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole?
The InChIKey is WUTVNDNDPUCEPH-DYMXTRGXSA-N. The full InChI is InChI=1S/C19H31N/c1-5-10-18-16(6-2)17-14-13-15(3)11-8-7-9-12-19(17)20(18)4/h5-6,10,15,17,19H,2,7-9,11-14H2,1,3-4H3/b10-5-/t15-,17+,19+/m1/s1.
What are the key properties of (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole?
(3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole has a molecular weight of 273.46 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS)-3-ethenyl-1,6-dimethyl-2-[(Z)-prop-1-enyl]-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[b]pyrrole is sourced from PubChem (CID 118506980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).