(5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

C22H29NO7 — CID 46889688

IUPAC(5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCC[C@H](O)[C@@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42
InChIInChI=1S/C22H29NO7/c1-5-12(24)19(25)21-13-6-7-23(21)11-8-14(21)29-22(13)15(11)9(2)17(30-22)18-16(27-4)10(3)20(26)28-18/h9,11-15,19,24-25H,5-8H2,1-4H3/b18-17-/t9?,11?,12-,13?,14?,15?,19+,21?,22?/m0/s1
InChIKeyUSWYAZMZKYTOPO-QVFOQFLDSA-N
MW419.47 g/mol
LogP1.03
Rot. Bonds4

About (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one

(5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 46889688) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID46889688
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCC[C@H](O)[C@@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42
InChIInChI=1S/C22H29NO7/c1-5-12(24)19(25)21-13-6-7-23(21)11-8-14(21)29-22(13)15(11)9(2)17(30-22)18-16(27-4)10(3)20(26)28-18/h9,11-15,19,24-25H,5-8H2,1-4H3/b18-17-/t9?,11?,12-,13?,14?,15?,19+,21?,22?/m0/s1
InChIKeyUSWYAZMZKYTOPO-QVFOQFLDSA-N
XLogP1.03
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one (CID 46889688) is (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is CC[C@H](O)[C@@H](O)C12C3CC4C5C(C)/C(=C6/OC(=O)C(C)=C6OC)OC5(O3)C1CCN42.
What is the InChIKey of (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is USWYAZMZKYTOPO-QVFOQFLDSA-N. The full InChI is InChI=1S/C22H29NO7/c1-5-12(24)19(25)21-13-6-7-23(21)11-8-14(21)29-22(13)15(11)9(2)17(30-22)18-16(27-4)10(3)20(26)28-18/h9,11-15,19,24-25H,5-8H2,1-4H3/b18-17-/t9?,11?,12-,13?,14?,15?,19+,21?,22?/m0/s1.
What are the key properties of (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one?
(5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 419.47 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1S,4R)-9-[(1S,2S)-1,2-dihydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 46889688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).