(1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

C18H29NO4 — CID 99840680

IUPAC(1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESC1CCC2(C1)[C@@H]1OCC[C@@H]1[C@@H]2NC[C@H]1COC2(CCOCC2)O1
InChIInChI=1S/C18H29NO4/c1-2-5-17(4-1)15(14-3-8-21-16(14)17)19-11-13-12-22-18(23-13)6-9-20-10-7-18/h13-16,19H,1-12H2/t13-,14+,15-,16+/m0/s1
InChIKeyIEOCVVRRMSVQOM-XUWVNRHRSA-N
MW323.43 g/mol
LogP1.85
Rot. Bonds3

About (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine

(1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (PubChem CID 99840680) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.

Molecular Properties

Compound Name(1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
PubChem CID99840680
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine
SMILESC1CCC2(C1)[C@@H]1OCC[C@@H]1[C@@H]2NC[C@H]1COC2(CCOCC2)O1
InChIInChI=1S/C18H29NO4/c1-2-5-17(4-1)15(14-3-8-21-16(14)17)19-11-13-12-22-18(23-13)6-9-20-10-7-18/h13-16,19H,1-12H2/t13-,14+,15-,16+/m0/s1
InChIKeyIEOCVVRRMSVQOM-XUWVNRHRSA-N
XLogP1.85
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The IUPAC name of (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine (CID 99840680) is (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine.
What is the SMILES notation for (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The canonical SMILES for (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is C1CCC2(C1)[C@@H]1OCC[C@@H]1[C@@H]2NC[C@H]1COC2(CCOCC2)O1.
What is the InChIKey of (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
The InChIKey is IEOCVVRRMSVQOM-XUWVNRHRSA-N. The full InChI is InChI=1S/C18H29NO4/c1-2-5-17(4-1)15(14-3-8-21-16(14)17)19-11-13-12-22-18(23-13)6-9-20-10-7-18/h13-16,19H,1-12H2/t13-,14+,15-,16+/m0/s1.
What are the key properties of (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine?
(1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine has a molecular weight of 323.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-amine is sourced from PubChem (CID 99840680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).