(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one

C19H21NO4 — CID 144941786

IUPAC(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
SMILESCC/C=C\C12c3c4ccc(O)c3O[C@H]1C(=O)C=CC2(O)C(NC)C4
InChIInChI=1S/C19H21NO4/c1-3-4-8-18-15-11-5-6-12(21)16(15)24-17(18)13(22)7-9-19(18,23)14(10-11)20-2/h4-9,14,17,20-21,23H,3,10H2,1-2H3/b8-4-/t14?,17-,18?,19?/m0/s1
InChIKeyFIKHWSOFOIVSIX-USMOOTLCSA-N
MW327.38 g/mol
LogP1.37
Rot. Bonds3

About (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one

(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one (PubChem CID 144941786) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one.

Molecular Properties

Compound Name(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
PubChem CID144941786
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
SMILESCC/C=C\C12c3c4ccc(O)c3O[C@H]1C(=O)C=CC2(O)C(NC)C4
InChIInChI=1S/C19H21NO4/c1-3-4-8-18-15-11-5-6-12(21)16(15)24-17(18)13(22)7-9-19(18,23)14(10-11)20-2/h4-9,14,17,20-21,23H,3,10H2,1-2H3/b8-4-/t14?,17-,18?,19?/m0/s1
InChIKeyFIKHWSOFOIVSIX-USMOOTLCSA-N
XLogP1.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one with MolForge

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Related Compounds

(1R,5S,6R,14S)-5,11-dihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 130400558
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-propyl-7a,13-dihydro-4H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 171716269
4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 42610384
(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10381667
(4R,4aS,7aR,12bS)-3-(cyclopropanecarbonyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 100981783
(14S)-11-hydroxy-5-methoxy-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 54268600
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one bromide
CID 165429855
(1R,5S,14S)-6-(tert-butylamino)-14-ethyl-5,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 71042855
(1S,5R,13S,19R)-8-hydroxy-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-2,7,9,11-tetraen-4-one
CID 15605737
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
CID 138706462

Frequently Asked Questions

What is the IUPAC name of (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The IUPAC name of (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one (CID 144941786) is (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one.
What is the SMILES notation for (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The canonical SMILES for (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one is CC/C=C\C12c3c4ccc(O)c3O[C@H]1C(=O)C=CC2(O)C(NC)C4.
What is the InChIKey of (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The InChIKey is FIKHWSOFOIVSIX-USMOOTLCSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-4-8-18-15-11-5-6-12(21)16(15)24-17(18)13(22)7-9-19(18,23)14(10-11)20-2/h4-9,14,17,20-21,23H,3,10H2,1-2H3/b8-4-/t14?,17-,18?,19?/m0/s1.
What are the key properties of (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
(1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one has a molecular weight of 327.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-14-[(Z)-but-1-enyl]-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one is sourced from PubChem (CID 144941786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).