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

C22H38O5 — CID 70445691

IUPAC2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCCCCC(C)CCC=C(O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-4-6-15(2)7-5-8-19(23)22-18-12-16(9-10-27-14-21(25)26)11-17(18)13-20(22)24/h8,15-18,20,22-24H,3-7,9-14H2,1-2H3,(H,25,26)/t15?,16-,17-,18-,20+,22-/m1/s1
InChIKeyIBSZQYPYTGMSQS-VCPWLZCPSA-N
MW382.54 g/mol
LogP4.55
Rot. Bonds12

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

2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (PubChem CID 70445691) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
PubChem CID70445691
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
SMILESCCCCC(C)CCC=C(O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-3-4-6-15(2)7-5-8-19(23)22-18-12-16(9-10-27-14-21(25)26)11-17(18)13-20(22)24/h8,15-18,20,22-24H,3-7,9-14H2,1-2H3,(H,25,26)/t15?,16-,17-,18-,20+,22-/m1/s1
InChIKeyIBSZQYPYTGMSQS-VCPWLZCPSA-N
XLogP4.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2R,3aR,4R,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylhex-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70447836
2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxynon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70444682
2-[2-[(2R,3aR,4S,5S,6aR)-4-(4-ethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 57112244
2-[2-[(3aS,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methyloct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]acetic acid
CID 67770045
2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3R)-3-hydroxy-5,9-dimethyldec-8-en-1-ynyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 18608645
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
2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
CID 18608774
2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70516389
2-hydroxyethyl 2-[2-[(3aR,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetate
CID 57212697
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 56612419
7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid
CID 67769977
(3aS,4R,5R,6aR)-4-[(E)-4-fluoro-1-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70430059

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid (CID 70445691) is 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is CCCCC(C)CCC=C(O)[C@H]1[C@@H]2C[C@H](CCOCC(=O)O)C[C@@H]2C[C@@H]1O.
What is the InChIKey of 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
The InChIKey is IBSZQYPYTGMSQS-VCPWLZCPSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-6-15(2)7-5-8-19(23)22-18-12-16(9-10-27-14-21(25)26)11-17(18)13-20(22)24/h8,15-18,20,22-24H,3-7,9-14H2,1-2H3,(H,25,26)/t15?,16-,17-,18-,20+,22-/m1/s1.
What are the key properties of 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid?
2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid has a molecular weight of 382.54 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3aR,4S,5S,6aR)-5-hydroxy-4-(1-hydroxy-5-methylnon-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid is sourced from PubChem (CID 70445691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).