[(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate

C28H44O3 — CID 88825972

IUPAC[(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate
SMILESC=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC(C)(C)OC(C)=O
InChIInChI=1S/C28H44O3/c1-19-9-12-24(30)18-23(19)11-10-22-8-7-16-28(6)25(13-14-26(22)28)20(2)15-17-27(4,5)31-21(3)29/h10-11,20,24-26,30H,1,7-9,12-18H2,2-6H3/t20-,24+,25-,26-,28-/m1/s1
InChIKeyPUDUGLRRAQWNCX-KTQKTJROSA-N
MW428.66 g/mol
LogP6.91
Rot. Bonds6

About [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate

[(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate (PubChem CID 88825972) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate.

Molecular Properties

Compound Name[(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate
PubChem CID88825972
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name[(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate
SMILESC=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC(C)(C)OC(C)=O
InChIInChI=1S/C28H44O3/c1-19-9-12-24(30)18-23(19)11-10-22-8-7-16-28(6)25(13-14-26(22)28)20(2)15-17-27(4,5)31-21(3)29/h10-11,20,24-26,30H,1,7-9,12-18H2,2-6H3/t20-,24+,25-,26-,28-/m1/s1
InChIKeyPUDUGLRRAQWNCX-KTQKTJROSA-N
XLogP6.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate?
The IUPAC name of [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate (CID 88825972) is [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate.
What is the SMILES notation for [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate?
The canonical SMILES for [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate is C=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CCC(C)(C)OC(C)=O.
What is the InChIKey of [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate?
The InChIKey is PUDUGLRRAQWNCX-KTQKTJROSA-N. The full InChI is InChI=1S/C28H44O3/c1-19-9-12-24(30)18-23(19)11-10-22-8-7-16-28(6)25(13-14-26(22)28)20(2)15-17-27(4,5)31-21(3)29/h10-11,20,24-26,30H,1,7-9,12-18H2,2-6H3/t20-,24+,25-,26-,28-/m1/s1.
What are the key properties of [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate?
[(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate has a molecular weight of 428.66 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[(1R,3aR,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-yl] acetate is sourced from PubChem (CID 88825972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).