(1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

C22H27NO3 — CID 10570072

IUPAC(1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1CC[C@H]2C(CNCc3ccccc3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C
InChIInChI=1S/C22H27NO3/c1-13-8-9-15-17(12-23-11-14-6-4-3-5-7-14)21(24)25-20(15)19-16(13)10-18-22(19,2)26-18/h3-7,15-20,23H,1,8-12H2,2H3/t15-,16-,17?,18+,19-,20-,22+/m0/s1
InChIKeyJIMCXDMFYCGMDW-WNGFKORZSA-N
MW353.46 g/mol
LogP3.08
Rot. Bonds4

About (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

(1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (PubChem CID 10570072) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
PubChem CID10570072
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1CC[C@H]2C(CNCc3ccccc3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C
InChIInChI=1S/C22H27NO3/c1-13-8-9-15-17(12-23-11-14-6-4-3-5-7-14)21(24)25-20(15)19-16(13)10-18-22(19,2)26-18/h3-7,15-20,23H,1,8-12H2,2H3/t15-,16-,17?,18+,19-,20-,22+/m0/s1
InChIKeyJIMCXDMFYCGMDW-WNGFKORZSA-N
XLogP3.08
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (CID 10570072) is (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.
What is the SMILES notation for (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is C=C1CC[C@H]2C(CNCc3ccccc3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C.
What is the InChIKey of (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The InChIKey is JIMCXDMFYCGMDW-WNGFKORZSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13-8-9-15-17(12-23-11-14-6-4-3-5-7-14)21(24)25-20(15)19-16(13)10-18-22(19,2)26-18/h3-7,15-20,23H,1,8-12H2,2H3/t15-,16-,17?,18+,19-,20-,22+/m0/s1.
What are the key properties of (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
(1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one has a molecular weight of 353.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,10R,12R,14S)-5-[(benzylamino)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 10570072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).