(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane

C18H27NO3 — CID 97375141

IUPAC(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(C)o1)CCO2
InChIInChI=1S/C18H27NO3/c1-3-10-20-13-16-5-4-8-18(16)14-19(9-11-21-18)12-17-7-6-15(2)22-17/h3,6-7,16H,1,4-5,8-14H2,2H3/t16-,18+/m0/s1
InChIKeyXIDSNEVAINNFGE-FUHWJXTLSA-N
MW305.42 g/mol
LogP3.16
Rot. Bonds6

About (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97375141) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID97375141
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(C)o1)CCO2
InChIInChI=1S/C18H27NO3/c1-3-10-20-13-16-5-4-8-18(16)14-19(9-11-21-18)12-17-7-6-15(2)22-17/h3,6-7,16H,1,4-5,8-14H2,2H3/t16-,18+/m0/s1
InChIKeyXIDSNEVAINNFGE-FUHWJXTLSA-N
XLogP3.16
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 124815283
(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155841768
6-[(5-methylfuran-2-yl)methyl]-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131656816
(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375150
(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 97375124
(3S,5R)-9-[(5-methylfuran-2-yl)methyl]-3-prop-2-enoxy-1-oxa-9-azaspiro[4.5]decane
CID 97371565
(4S,5R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97452413
(4R,5R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451713
(3aS,5S,7aS)-1-[(5-methylfuran-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124817214
(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375156
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 97372242
(5S)-2,9-bis[(5-methylfuran-2-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 97482941

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane (CID 97375141) is (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane is C=CCOC[C@@H]1CCC[C@@]12CN(Cc1ccc(C)o1)CCO2.
What is the InChIKey of (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is XIDSNEVAINNFGE-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-10-20-13-16-5-4-8-18(16)14-19(9-11-21-18)12-17-7-6-15(2)22-17/h3,6-7,16H,1,4-5,8-14H2,2H3/t16-,18+/m0/s1.
What are the key properties of (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 305.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97375141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).