(1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one

C21H28O2 — CID 67516147

IUPAC(1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one
SMILESCC(C)c1ccc2c(c1)CC1OC(=O)C[C@@]3(C)CCC[C@@]2(C)C13
InChIInChI=1S/C21H28O2/c1-13(2)14-6-7-16-15(10-14)11-17-19-20(3,12-18(22)23-17)8-5-9-21(16,19)4/h6-7,10,13,17,19H,5,8-9,11-12H2,1-4H3/t17?,19?,20-,21-/m1/s1
InChIKeyJNEGMXQXURCUAH-CGNZLSCGSA-N
MW312.45 g/mol
LogP4.75
Rot. Bonds1

About (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one

(1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one (PubChem CID 67516147) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one
PubChem CID67516147
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one
SMILESCC(C)c1ccc2c(c1)CC1OC(=O)C[C@@]3(C)CCC[C@@]2(C)C13
InChIInChI=1S/C21H28O2/c1-13(2)14-6-7-16-15(10-14)11-17-19-20(3,12-18(22)23-17)8-5-9-21(16,19)4/h6-7,10,13,17,19H,5,8-9,11-12H2,1-4H3/t17?,19?,20-,21-/m1/s1
InChIKeyJNEGMXQXURCUAH-CGNZLSCGSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one (CID 67516147) is (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one is CC(C)c1ccc2c(c1)CC1OC(=O)C[C@@]3(C)CCC[C@@]2(C)C13.
What is the InChIKey of (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one?
The InChIKey is JNEGMXQXURCUAH-CGNZLSCGSA-N. The full InChI is InChI=1S/C21H28O2/c1-13(2)14-6-7-16-15(10-14)11-17-19-20(3,12-18(22)23-17)8-5-9-21(16,19)4/h6-7,10,13,17,19H,5,8-9,11-12H2,1-4H3/t17?,19?,20-,21-/m1/s1.
What are the key properties of (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one?
(1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one has a molecular weight of 312.45 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-1,13-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-trien-11-one is sourced from PubChem (CID 67516147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).