fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one

C40H58F2O5 — CID 160796036

IUPACfluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one
SMILESCF.CF.Cc1cccc2c1C(=O)OC(C)CC(C)C(C)CC=CC2.Cc1cccc2c1C(=O)OC(C)CC1CC(C)CC(CC2)O1
InChIInChI=1S/C19H26O3.C19H26O2.2CH3F/c1-12-9-16-8-7-15-6-4-5-13(2)18(15)19(20)21-14(3)11-17(10-12)22-16;1-13-8-5-6-10-17-11-7-9-14(2)18(17)19(20)21-16(4)12-15(13)3;2*1-2/h4-6,12,14,16-17H,7-11H2,1-3H3;5-7,9,11,13,15-16H,8,10,12H2,1-4H3;2*1H3
InChIKeySCLNMQMTZDSVKH-UHFFFAOYSA-N
MW656.89 g/mol
LogP9.94
Rot. Bonds

About fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one

fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one (PubChem CID 160796036) has the molecular formula C40H58F2O5 and a molecular weight of 656.89 g/mol. Its IUPAC name is fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one.

Molecular Properties

Compound Namefluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one
PubChem CID160796036
Molecular FormulaC40H58F2O5
Molecular Weight656.89 g/mol
Exact Mass656.43
IUPAC Namefluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one
SMILESCF.CF.Cc1cccc2c1C(=O)OC(C)CC(C)C(C)CC=CC2.Cc1cccc2c1C(=O)OC(C)CC1CC(C)CC(CC2)O1
InChIInChI=1S/C19H26O3.C19H26O2.2CH3F/c1-12-9-16-8-7-15-6-4-5-13(2)18(15)19(20)21-14(3)11-17(10-12)22-16;1-13-8-5-6-10-17-11-7-9-14(2)18(17)19(20)21-16(4)12-15(13)3;2*1-2/h4-6,12,14,16-17H,7-11H2,1-3H3;5-7,9,11,13,15-16H,8,10,12H2,1-4H3;2*1H3
InChIKeySCLNMQMTZDSVKH-UHFFFAOYSA-N
XLogP9.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.89
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one with MolForge

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Related Compounds

prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate
CID 59093298
(4R,6R,7S)-4-(2-hydroxyethyl)-6,7,16-trimethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-one
CID 59093349
(2Z,4Z)-N-[(E)-3-[(4S,6S,7R,9E)-16-hydroxy-6,7-dimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 89228492
N-[(E)-2-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]ethylideneamino]octanamide
CID 10139333
7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 59093276
(4R)-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 5275914
prop-2-enyl (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoate
CID 89257970
(1S,5R)-3-methyl-8-oxabicyclo[3.2.1]octane
CID 155450472
N-[(E)-3-[(9Z)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]heptanamide
CID 56942845
(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane
CID 154522264
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(2Z,4Z)-N-[(Z)-3-[(4R,6S,7R,9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
CID 10670726

Frequently Asked Questions

What is the IUPAC name of fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one?
The IUPAC name of fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one (CID 160796036) is fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one.
What is the SMILES notation for fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one?
The canonical SMILES for fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one is CF.CF.Cc1cccc2c1C(=O)OC(C)CC(C)C(C)CC=CC2.Cc1cccc2c1C(=O)OC(C)CC1CC(C)CC(CC2)O1.
What is the InChIKey of fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one?
The InChIKey is SCLNMQMTZDSVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3.C19H26O2.2CH3F/c1-12-9-16-8-7-15-6-4-5-13(2)18(15)19(20)21-14(3)11-17(10-12)22-16;1-13-8-5-6-10-17-11-7-9-14(2)18(17)19(20)21-16(4)12-15(13)3;2*1-2/h4-6,12,14,16-17H,7-11H2,1-3H3;5-7,9,11,13,15-16H,8,10,12H2,1-4H3;2*1H3.
What are the key properties of fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one?
fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one has a molecular weight of 656.89 g/mol, XLogP of 9.94, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;4,6,7,16-tetramethyl-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-2-one;8,12,16-trimethyl-11,18-dioxatricyclo[12.3.1.04,9]octadeca-4,6,8-trien-10-one is sourced from PubChem (CID 160796036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).