(9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

C24H32O4 — CID 139584302

IUPAC(9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC(=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@@H]4CC3)CC[C@]12C
InChIInChI=1S/C24H32O4/c1-14(25)19-13-20(26)24(5)18-8-7-17-15(6-9-21(27)28-22(17,2)3)12-16(18)10-11-23(19,24)4/h6,9,12,17,19-20,26H,7-8,10-11,13H2,1-5H3/t17-,19-,20-,23-,24-/m1/s1
InChIKeyCFKGOPCMHMUILV-GVMKPQOSSA-N
MW384.52 g/mol
LogP4.29
Rot. Bonds1

About (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one

(9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (PubChem CID 139584302) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.

Molecular Properties

Compound Name(9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
PubChem CID139584302
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one
SMILESCC(=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@@H]4CC3)CC[C@]12C
InChIInChI=1S/C24H32O4/c1-14(25)19-13-20(26)24(5)18-8-7-17-15(6-9-21(27)28-22(17,2)3)12-16(18)10-11-23(19,24)4/h6,9,12,17,19-20,26H,7-8,10-11,13H2,1-5H3/t17-,19-,20-,23-,24-/m1/s1
InChIKeyCFKGOPCMHMUILV-GVMKPQOSSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The IUPAC name of (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one (CID 139584302) is (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one.
What is the SMILES notation for (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The canonical SMILES for (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is CC(=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@@H]4CC3)CC[C@]12C.
What is the InChIKey of (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
The InChIKey is CFKGOPCMHMUILV-GVMKPQOSSA-N. The full InChI is InChI=1S/C24H32O4/c1-14(25)19-13-20(26)24(5)18-8-7-17-15(6-9-21(27)28-22(17,2)3)12-16(18)10-11-23(19,24)4/h6,9,12,17,19-20,26H,7-8,10-11,13H2,1-5H3/t17-,19-,20-,23-,24-/m1/s1.
What are the key properties of (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one?
(9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one has a molecular weight of 384.52 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R,14R,16S,17R)-16-acetyl-14-hydroxy-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one is sourced from PubChem (CID 139584302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).