[(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

C23H36O4 — CID 145468372

IUPAC[(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)CCC3=C(C)CC[C@@](O)(CC12)C3(C)C
InChIInChI=1S/C23H36O4/c1-14-7-10-22(25)12-18-21(6,9-8-17(14)20(22,4)5)15(2)11-19-23(18,13-26-19)27-16(3)24/h15,18-19,25H,7-13H2,1-6H3/t15-,18?,19+,21+,22+,23+/m0/s1
InChIKeySZRPWJFARJTRBP-KZIJROKZSA-N
MW376.54 g/mol
LogP4.40
Rot. Bonds1

About [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

[(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (PubChem CID 145468372) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
PubChem CID145468372
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)CCC3=C(C)CC[C@@](O)(CC12)C3(C)C
InChIInChI=1S/C23H36O4/c1-14-7-10-22(25)12-18-21(6,9-8-17(14)20(22,4)5)15(2)11-19-23(18,13-26-19)27-16(3)24/h15,18-19,25H,7-13H2,1-6H3/t15-,18?,19+,21+,22+,23+/m0/s1
InChIKeySZRPWJFARJTRBP-KZIJROKZSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The IUPAC name of [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (CID 145468372) is [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.
What is the SMILES notation for [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The canonical SMILES for [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)CCC3=C(C)CC[C@@](O)(CC12)C3(C)C.
What is the InChIKey of [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
The InChIKey is SZRPWJFARJTRBP-KZIJROKZSA-N. The full InChI is InChI=1S/C23H36O4/c1-14-7-10-22(25)12-18-21(6,9-8-17(14)20(22,4)5)15(2)11-19-23(18,13-26-19)27-16(3)24/h15,18-19,25H,7-13H2,1-6H3/t15-,18?,19+,21+,22+,23+/m0/s1.
What are the key properties of [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?
[(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate has a molecular weight of 376.54 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7R,9S,10R)-1-hydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is sourced from PubChem (CID 145468372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).