1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one

C21H36O5 — CID 57199702

IUPAC1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one
SMILESCOCCCCCCCC(=O)[C@@H]1[C@@H]2C=C(CCOCCO)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H36O5/c1-25-10-6-4-2-3-5-7-19(23)21-18-14-16(8-11-26-12-9-22)13-17(18)15-20(21)24/h14,17-18,20-22,24H,2-13,15H2,1H3/t17-,18-,20-,21+/m1/s1
InChIKeyYXALYHHJNAIZLN-UKAVVXHISA-N
MW368.51 g/mol
LogP2.88
Rot. Bonds14

About 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one

1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one (PubChem CID 57199702) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one
PubChem CID57199702
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one
SMILESCOCCCCCCCC(=O)[C@@H]1[C@@H]2C=C(CCOCCO)C[C@@H]2C[C@H]1O
InChIInChI=1S/C21H36O5/c1-25-10-6-4-2-3-5-7-19(23)21-18-14-16(8-11-26-12-9-22)13-17(18)15-20(21)24/h14,17-18,20-22,24H,2-13,15H2,1H3/t17-,18-,20-,21+/m1/s1
InChIKeyYXALYHHJNAIZLN-UKAVVXHISA-N
XLogP2.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 163031043
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22806594
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
CID 22820291
(2R,3R,4R)-2-(7,8-dihydroxyoctyl)-4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)cyclopentan-1-one
CID 53745447
methyl 5-[(3aR,5S,6S,6aS)-5-hydroxy-6-(8-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 53794799
methyl 5-[(3aS,4R,5R,6aR)-5-hydroxy-4-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2-(3-ethylcyclobutyl)-3-oxopentanoate
CID 53944343
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 54083980
2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyloct-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
CID 54265409
2-[4-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-prop-2-enyldec-1-enyl)-5-oxocyclopentyl]butoxy]acetic acid
CID 54294978
5-[(3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 56616509
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 56631543

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one?
The IUPAC name of 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one (CID 57199702) is 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one.
What is the SMILES notation for 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one?
The canonical SMILES for 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one is COCCCCCCCC(=O)[C@@H]1[C@@H]2C=C(CCOCCO)C[C@@H]2C[C@H]1O.
What is the InChIKey of 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one?
The InChIKey is YXALYHHJNAIZLN-UKAVVXHISA-N. The full InChI is InChI=1S/C21H36O5/c1-25-10-6-4-2-3-5-7-19(23)21-18-14-16(8-11-26-12-9-22)13-17(18)15-20(21)24/h14,17-18,20-22,24H,2-13,15H2,1H3/t17-,18-,20-,21+/m1/s1.
What are the key properties of 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one?
1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one has a molecular weight of 368.51 g/mol, XLogP of 2.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one is sourced from PubChem (CID 57199702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).