(1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one

C27H24O4 — CID 118712116

IUPAC(1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one
SMILESCc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3c2ccc3ccccc3c2OC1(C)C
InChIInChI=1S/C27H24O4/c1-14-15(2)30-26-19(24(14)28)11-12-21-23(26)22-18-10-9-16-7-5-6-8-17(16)25(18)31-27(3,4)20(22)13-29-21/h5-12,20,22H,13H2,1-4H3/t20-,22-/m0/s1
InChIKeyAIRJPJNDYGEDEK-UNMCSNQZSA-N
MW412.49 g/mol
LogP5.87
Rot. Bonds

About (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one

(1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one (PubChem CID 118712116) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one.

Molecular Properties

Compound Name(1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one
PubChem CID118712116
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name(1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one
SMILESCc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3c2ccc3ccccc3c2OC1(C)C
InChIInChI=1S/C27H24O4/c1-14-15(2)30-26-19(24(14)28)11-12-21-23(26)22-18-10-9-16-7-5-6-8-17(16)25(18)31-27(3,4)20(22)13-29-21/h5-12,20,22H,13H2,1-4H3/t20-,22-/m0/s1
InChIKeyAIRJPJNDYGEDEK-UNMCSNQZSA-N
XLogP5.87
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one?
The IUPAC name of (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one (CID 118712116) is (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one.
What is the SMILES notation for (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one?
The canonical SMILES for (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one is Cc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3c2ccc3ccccc3c2OC1(C)C.
What is the InChIKey of (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one?
The InChIKey is AIRJPJNDYGEDEK-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H24O4/c1-14-15(2)30-26-19(24(14)28)11-12-21-23(26)22-18-10-9-16-7-5-6-8-17(16)25(18)31-27(3,4)20(22)13-29-21/h5-12,20,22H,13H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one?
(1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one has a molecular weight of 412.49 g/mol, XLogP of 5.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-5,6,15,15-tetramethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]hexacosa-2(11),3(8),5,9,17(26),18,20,22,24-nonaen-7-one is sourced from PubChem (CID 118712116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).