3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol

C15H29NO3 — CID 143261762

IUPAC3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol
SMILESC.CC1OC(=O)C2CC3CCCCC3CC12N.CO
InChIInChI=1S/C13H21NO2.CH4O.CH4/c1-8-13(14)7-10-5-3-2-4-9(10)6-11(13)12(15)16-8;1-2;/h8-11H,2-7,14H2,1H3;2H,1H3;1H4
InChIKeyICMCWXJULSXCAT-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.09
Rot. Bonds

About 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol

3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol (PubChem CID 143261762) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol.

Molecular Properties

Compound Name3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol
PubChem CID143261762
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol
SMILESC.CC1OC(=O)C2CC3CCCCC3CC12N.CO
InChIInChI=1S/C13H21NO2.CH4O.CH4/c1-8-13(14)7-10-5-3-2-4-9(10)6-11(13)12(15)16-8;1-2;/h8-11H,2-7,14H2,1H3;2H,1H3;1H4
InChIKeyICMCWXJULSXCAT-UHFFFAOYSA-N
XLogP2.09
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol?
The IUPAC name of 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol (CID 143261762) is 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol.
What is the SMILES notation for 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol?
The canonical SMILES for 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol is C.CC1OC(=O)C2CC3CCCCC3CC12N.CO.
What is the InChIKey of 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol?
The InChIKey is ICMCWXJULSXCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.CH4O.CH4/c1-8-13(14)7-10-5-3-2-4-9(10)6-11(13)12(15)16-8;1-2;/h8-11H,2-7,14H2,1H3;2H,1H3;1H4.
What are the key properties of 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol?
3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol has a molecular weight of 271.40 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-amino-3-methyl-3,4,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-1-one;methane;methanol is sourced from PubChem (CID 143261762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).