2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile

C23H31NO3 — CID 71268546

IUPAC2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile
SMILESCCCCCC(O)C=C[C@@H]1[C@H]2Cc3cccc(OCC#N)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C23H31NO3/c1-2-3-4-7-18(25)9-10-19-20-13-16-6-5-8-23(27-12-11-24)21(16)14-17(20)15-22(19)26/h5-6,8-10,17-20,22,25-26H,2-4,7,12-15H2,1H3/t17-,18?,19+,20-,22+/m0/s1
InChIKeySYRVVWCHDSBOJB-MGAFGEKLSA-N
MW369.51 g/mol
LogP3.80
Rot. Bonds8

About 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile (PubChem CID 71268546) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile
PubChem CID71268546
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile
SMILESCCCCCC(O)C=C[C@@H]1[C@H]2Cc3cccc(OCC#N)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C23H31NO3/c1-2-3-4-7-18(25)9-10-19-20-13-16-6-5-8-23(27-12-11-24)21(16)14-17(20)15-22(19)26/h5-6,8-10,17-20,22,25-26H,2-4,7,12-15H2,1H3/t17-,18?,19+,20-,22+/m0/s1
InChIKeySYRVVWCHDSBOJB-MGAFGEKLSA-N
XLogP3.80
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile with MolForge

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Related Compounds

1-[[(1R,2R,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-3-hydroxypropan-2-one
CID 123978161
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
2-[[(2R,3R,3aS,8bS)-3-[(Z)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-8-yl]oxy]acetonitrile
CID 67909345
4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile
CID 56984365
3-[(Z)-[(3aR,4S,5S,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]amino]oxypropanoic acid
CID 88693023
(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium
CID 162451509
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59773112
[(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate
CID 153117585
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile (CID 71268546) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile is CCCCCC(O)C=C[C@@H]1[C@H]2Cc3cccc(OCC#N)c3C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile?
The InChIKey is SYRVVWCHDSBOJB-MGAFGEKLSA-N. The full InChI is InChI=1S/C23H31NO3/c1-2-3-4-7-18(25)9-10-19-20-13-16-6-5-8-23(27-12-11-24)21(16)14-17(20)15-22(19)26/h5-6,8-10,17-20,22,25-26H,2-4,7,12-15H2,1H3/t17-,18?,19+,20-,22+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile?
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile has a molecular weight of 369.51 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile is sourced from PubChem (CID 71268546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).