(1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione

C21H18O3 — CID 137325610

IUPAC(1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione
SMILESC[C@]12C[C@]3(c4ccccc4)[C@H]4C(=O)[C@H]5C6CC([C@H]5C(=O)[C@@H]41)C21OC613
InChIInChI=1S/C21H18O3/c1-18-8-19(9-5-3-2-4-6-9)15-14(18)16(22)12-10-7-11(13(12)17(15)23)21(19)20(10,18)24-21/h2-6,10-15H,7-8H2,1H3/t10?,11?,12-,13+,14-,15-,18+,19+,20?,21?/m1/s1
InChIKeyAQFXAPYVJXETBZ-DSXMKNGSSA-N
MW318.37 g/mol
LogP2.14
Rot. Bonds1

About (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione

(1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione (PubChem CID 137325610) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione.

Molecular Properties

Compound Name(1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione
PubChem CID137325610
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione
SMILESC[C@]12C[C@]3(c4ccccc4)[C@H]4C(=O)[C@H]5C6CC([C@H]5C(=O)[C@@H]41)C21OC613
InChIInChI=1S/C21H18O3/c1-18-8-19(9-5-3-2-4-6-9)15-14(18)16(22)12-10-7-11(13(12)17(15)23)21(19)20(10,18)24-21/h2-6,10-15H,7-8H2,1H3/t10?,11?,12-,13+,14-,15-,18+,19+,20?,21?/m1/s1
InChIKeyAQFXAPYVJXETBZ-DSXMKNGSSA-N
XLogP2.14
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione?
The IUPAC name of (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione (CID 137325610) is (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione.
What is the SMILES notation for (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione?
The canonical SMILES for (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione is C[C@]12C[C@]3(c4ccccc4)[C@H]4C(=O)[C@H]5C6CC([C@H]5C(=O)[C@@H]41)C21OC613.
What is the InChIKey of (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione?
The InChIKey is AQFXAPYVJXETBZ-DSXMKNGSSA-N. The full InChI is InChI=1S/C21H18O3/c1-18-8-19(9-5-3-2-4-6-9)15-14(18)16(22)12-10-7-11(13(12)17(15)23)21(19)20(10,18)24-21/h2-6,10-15H,7-8H2,1H3/t10?,11?,12-,13+,14-,15-,18+,19+,20?,21?/m1/s1.
What are the key properties of (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione?
(1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione has a molecular weight of 318.37 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,10S,11R)-1-methyl-11-phenyl-13-oxaheptacyclo[9.3.1.02,10.04,8.05,14.07,12.012,14]pentadecane-3,9-dione is sourced from PubChem (CID 137325610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).