[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate

C31H42O7 — CID 67676911

IUPAC[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate
SMILESCCC(Oc1ccc(C(C)C)cc1)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C31H42O7/c1-5-27(36-24-10-8-20(9-11-24)18(2)3)31(35)38-28-16-22(32)14-21-7-6-19(4)26(30(21)28)13-12-25-15-23(33)17-29(34)37-25/h6-11,14,18-19,22-23,25-28,30,32-33H,5,12-13,15-17H2,1-4H3/t19-,22+,23+,25+,26-,27?,28-,30-/m0/s1
InChIKeyTXSSWJPMWYCOGA-URTWIZBDSA-N
MW526.67 g/mol
LogP4.86
Rot. Bonds9

About [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate

[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate (PubChem CID 67676911) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate
PubChem CID67676911
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate
SMILESCCC(Oc1ccc(C(C)C)cc1)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C31H42O7/c1-5-27(36-24-10-8-20(9-11-24)18(2)3)31(35)38-28-16-22(32)14-21-7-6-19(4)26(30(21)28)13-12-25-15-23(33)17-29(34)37-25/h6-11,14,18-19,22-23,25-28,30,32-33H,5,12-13,15-17H2,1-4H3/t19-,22+,23+,25+,26-,27?,28-,30-/m0/s1
InChIKeyTXSSWJPMWYCOGA-URTWIZBDSA-N
XLogP4.86
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate (CID 67676911) is [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate is CCC(Oc1ccc(C(C)C)cc1)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate?
The InChIKey is TXSSWJPMWYCOGA-URTWIZBDSA-N. The full InChI is InChI=1S/C31H42O7/c1-5-27(36-24-10-8-20(9-11-24)18(2)3)31(35)38-28-16-22(32)14-21-7-6-19(4)26(30(21)28)13-12-25-15-23(33)17-29(34)37-25/h6-11,14,18-19,22-23,25-28,30,32-33H,5,12-13,15-17H2,1-4H3/t19-,22+,23+,25+,26-,27?,28-,30-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate?
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate has a molecular weight of 526.67 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-(4-propan-2-ylphenoxy)butanoate is sourced from PubChem (CID 67676911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).