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

C25H38O5 — CID 163934506

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@]3(C)C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)C)C1
InChIInChI=1S/C25H38O5/c1-15-11-17-8-7-16(2)19(9-10-25(6)14-18(26)13-21(27)30-25)22(17)20(12-15)29-23(28)24(3,4)5/h7-8,11,15-16,18-20,22,26H,9-10,12-14H2,1-6H3/t15-,16-,18-,19-,20-,22-,25-/m0/s1
InChIKeyRLNZXYDZEMAONJ-PLZWCTQRSA-N
MW418.57 g/mol
LogP4.59
Rot. Bonds4

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

[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 163934506) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID163934506
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@]3(C)C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)C)C1
InChIInChI=1S/C25H38O5/c1-15-11-17-8-7-16(2)19(9-10-25(6)14-18(26)13-21(27)30-25)22(17)20(12-15)29-23(28)24(3,4)5/h7-8,11,15-16,18-20,22,26H,9-10,12-14H2,1-6H3/t15-,16-,18-,19-,20-,22-,25-/m0/s1
InChIKeyRLNZXYDZEMAONJ-PLZWCTQRSA-N
XLogP4.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67356438
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate
CID 95198807
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate
CID 139600476
[(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 11784464
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;piperazine
CID 67145060
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
CID 45040400
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] cyclopropanecarboxylate
CID 12953871
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 66658880
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
CID 118718668
(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 89186451
[(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-methoxy-2-methylpropanoate
CID 67730995

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate (CID 163934506) is [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@]3(C)C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)C)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is RLNZXYDZEMAONJ-PLZWCTQRSA-N. The full InChI is InChI=1S/C25H38O5/c1-15-11-17-8-7-16(2)19(9-10-25(6)14-18(26)13-21(27)30-25)22(17)20(12-15)29-23(28)24(3,4)5/h7-8,11,15-16,18-20,22,26H,9-10,12-14H2,1-6H3/t15-,16-,18-,19-,20-,22-,25-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 418.57 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2S,4R)-4-hydroxy-2-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163934506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).