[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone

C23H24O4 — CID 100885303

IUPAC[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
SMILESCC1(C)Oc2c(C(=O)c3ccccc3)c(O)cc3c2[C@@H]2C[C@@](C)(CC[C@H]21)O3
InChIInChI=1S/C23H24O4/c1-22(2)15-9-10-23(3)12-14(15)18-17(26-23)11-16(24)19(21(18)27-22)20(25)13-7-5-4-6-8-13/h4-8,11,14-15,24H,9-10,12H2,1-3H3/t14-,15-,23-/m1/s1
InChIKeyXUPOZHDUFRMVTF-GGOJBBCOSA-N
MW364.44 g/mol
LogP4.83
Rot. Bonds2

About [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone

[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone (PubChem CID 100885303) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
PubChem CID100885303
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
SMILESCC1(C)Oc2c(C(=O)c3ccccc3)c(O)cc3c2[C@@H]2C[C@@](C)(CC[C@H]21)O3
InChIInChI=1S/C23H24O4/c1-22(2)15-9-10-23(3)12-14(15)18-17(26-23)11-16(24)19(21(18)27-22)20(25)13-7-5-4-6-8-13/h4-8,11,14-15,24H,9-10,12H2,1-3H3/t14-,15-,23-/m1/s1
InChIKeyXUPOZHDUFRMVTF-GGOJBBCOSA-N
XLogP4.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone?
The IUPAC name of [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone (CID 100885303) is [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone.
What is the SMILES notation for [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone?
The canonical SMILES for [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone is CC1(C)Oc2c(C(=O)c3ccccc3)c(O)cc3c2[C@@H]2C[C@@](C)(CC[C@H]21)O3.
What is the InChIKey of [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone?
The InChIKey is XUPOZHDUFRMVTF-GGOJBBCOSA-N. The full InChI is InChI=1S/C23H24O4/c1-22(2)15-9-10-23(3)12-14(15)18-17(26-23)11-16(24)19(21(18)27-22)20(25)13-7-5-4-6-8-13/h4-8,11,14-15,24H,9-10,12H2,1-3H3/t14-,15-,23-/m1/s1.
What are the key properties of [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone?
[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone has a molecular weight of 364.44 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone is sourced from PubChem (CID 100885303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).