[(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate

C27H40O4 — CID 637424

IUPAC[(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate
SMILESCC(=O)O[C@@H]1c2occc2[C@@H](O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]21C
InChIInChI=1S/C27H40O4/c1-16(28)31-23-22-17(9-13-30-22)18(29)14-20-26(5)12-8-19-24(2,3)10-7-11-25(19,4)21(26)15-27(20,23)6/h9,13,18-21,23,29H,7-8,10-12,14-15H2,1-6H3/t18-,19-,20-,21+,23+,25-,26-,27-/m0/s1
InChIKeyHTVZLAVMRJYGFM-XOLBZSSLSA-N
MW428.61 g/mol
LogP6.60
Rot. Bonds1

About [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate

[(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate (PubChem CID 637424) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate
PubChem CID637424
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate
SMILESCC(=O)O[C@@H]1c2occc2[C@@H](O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]21C
InChIInChI=1S/C27H40O4/c1-16(28)31-23-22-17(9-13-30-22)18(29)14-20-26(5)12-8-19-24(2,3)10-7-11-25(19,4)21(26)15-27(20,23)6/h9,13,18-21,23,29H,7-8,10-12,14-15H2,1-6H3/t18-,19-,20-,21+,23+,25-,26-,27-/m0/s1
InChIKeyHTVZLAVMRJYGFM-XOLBZSSLSA-N
XLogP6.60
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate?
The IUPAC name of [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate (CID 637424) is [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate?
The canonical SMILES for [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate is CC(=O)O[C@@H]1c2occc2[C@@H](O)C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]21C.
What is the InChIKey of [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate?
The InChIKey is HTVZLAVMRJYGFM-XOLBZSSLSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(28)31-23-22-17(9-13-30-22)18(29)14-20-26(5)12-8-19-24(2,3)10-7-11-25(19,4)21(26)15-27(20,23)6/h9,13,18-21,23,29H,7-8,10-12,14-15H2,1-6H3/t18-,19-,20-,21+,23+,25-,26-,27-/m0/s1.
What are the key properties of [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate?
[(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate has a molecular weight of 428.61 g/mol, XLogP of 6.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,10S,11S,13R,14S,19S)-4-hydroxy-1,11,14,18,18-pentamethyl-8-oxapentacyclo[11.8.0.02,11.05,9.014,19]henicosa-5(9),6-dien-10-yl] acetate is sourced from PubChem (CID 637424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).