1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one

C20H26O4 — CID 71619524

IUPAC1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(O)cc2c3c1O[C@@]1(C)CC[C@H]([C@@H]3C1)C(C)(C)O2
InChIInChI=1S/C20H26O4/c1-10(2)17(22)16-13(21)8-14-15-11-9-20(5,24-18(15)16)7-6-12(11)19(3,4)23-14/h8,10-12,21H,6-7,9H2,1-5H3/t11-,12+,20-/m0/s1
InChIKeyCOMRWAQJXJEENM-ZBUHCNDUSA-N
MW330.42 g/mol
LogP4.44
Rot. Bonds2

About 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one

1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one (PubChem CID 71619524) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one
PubChem CID71619524
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1c(O)cc2c3c1O[C@@]1(C)CC[C@H]([C@@H]3C1)C(C)(C)O2
InChIInChI=1S/C20H26O4/c1-10(2)17(22)16-13(21)8-14-15-11-9-20(5,24-18(15)16)7-6-12(11)19(3,4)23-14/h8,10-12,21H,6-7,9H2,1-5H3/t11-,12+,20-/m0/s1
InChIKeyCOMRWAQJXJEENM-ZBUHCNDUSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one (CID 71619524) is 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one is CC(C)C(=O)c1c(O)cc2c3c1O[C@@]1(C)CC[C@H]([C@@H]3C1)C(C)(C)O2.
What is the InChIKey of 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one?
The InChIKey is COMRWAQJXJEENM-ZBUHCNDUSA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)17(22)16-13(21)8-14-15-11-9-20(5,24-18(15)16)7-6-12(11)19(3,4)23-14/h8,10-12,21H,6-7,9H2,1-5H3/t11-,12+,20-/m0/s1.
What are the key properties of 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one?
1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one has a molecular weight of 330.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-10-yl]-2-methylpropan-1-one is sourced from PubChem (CID 71619524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).