2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

C25H38O5 — CID 57086371

IUPAC2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC1C[C@@H]2C[C@@H](O)[C@H](C=CC(O)C34CC5CC(CC(C5)C3)C4)[C@@H]2C1
InChIInChI=1S/C25H38O5/c26-22-10-19-8-15(3-4-30-14-24(28)29)9-21(19)20(22)1-2-23(27)25-11-16-5-17(12-25)7-18(6-16)13-25/h1-2,15-23,26-27H,3-14H2,(H,28,29)/t15?,16?,17?,18?,19-,20-,21-,22-,23?,25?/m1/s1
InChIKeyDNNRAWYVSRQNNA-UMCMQVOVSA-N
MW418.57 g/mol
LogP3.63
Rot. Bonds8

About 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid

2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (PubChem CID 57086371) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
PubChem CID57086371
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC1C[C@@H]2C[C@@H](O)[C@H](C=CC(O)C34CC5CC(CC(C5)C3)C4)[C@@H]2C1
InChIInChI=1S/C25H38O5/c26-22-10-19-8-15(3-4-30-14-24(28)29)9-21(19)20(22)1-2-23(27)25-11-16-5-17(12-25)7-18(6-16)13-25/h1-2,15-23,26-27H,3-14H2,(H,28,29)/t15?,16?,17?,18?,19-,20-,21-,22-,23?,25?/m1/s1
InChIKeyDNNRAWYVSRQNNA-UMCMQVOVSA-N
XLogP3.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (CID 57086371) is 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is O=C(O)COCCC1C[C@@H]2C[C@@H](O)[C@H](C=CC(O)C34CC5CC(CC(C5)C3)C4)[C@@H]2C1.
What is the InChIKey of 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is DNNRAWYVSRQNNA-UMCMQVOVSA-N. The full InChI is InChI=1S/C25H38O5/c26-22-10-19-8-15(3-4-30-14-24(28)29)9-21(19)20(22)1-2-23(27)25-11-16-5-17(12-25)7-18(6-16)13-25/h1-2,15-23,26-27H,3-14H2,(H,28,29)/t15?,16?,17?,18?,19-,20-,21-,22-,23?,25?/m1/s1.
What are the key properties of 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid has a molecular weight of 418.57 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4R,5R,6aR)-4-[3-(1-adamantyl)-3-hydroxyprop-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 57086371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).