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

C24H34O5 — CID 123978161

IUPAC1-[[(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
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC2Cc3c(cccc3OCC(=O)CO)C[C@@H]21
InChIInChI=1S/C24H34O5/c1-2-3-4-7-18(26)9-10-20-21-11-16-6-5-8-24(29-15-19(27)14-25)22(16)12-17(21)13-23(20)28/h5-6,8-10,17-18,20-21,23,25-26,28H,2-4,7,11-15H2,1H3/t17?,18-,20+,21-,23+/m0/s1
InChIKeySHHVKPXEURAPOC-QQCYWEINSA-N
MW402.53 g/mol
LogP2.84
Rot. Bonds10

About 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

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 (PubChem CID 123978161) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID123978161
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name1-[[(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
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC2Cc3c(cccc3OCC(=O)CO)C[C@@H]21
InChIInChI=1S/C24H34O5/c1-2-3-4-7-18(26)9-10-20-21-11-16-6-5-8-24(29-15-19(27)14-25)22(16)12-17(21)13-23(20)28/h5-6,8-10,17-18,20-21,23,25-26,28H,2-4,7,11-15H2,1H3/t17?,18-,20+,21-,23+/m0/s1
InChIKeySHHVKPXEURAPOC-QQCYWEINSA-N
XLogP2.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-1,1,8,8,8-pentadeuterio-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 44595142
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
octyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-oxooctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 145001014
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-nonan-5-ylacetamide
CID 118098337
[(2S)-3-methylbutan-2-yl] 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 118147650
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139758
2-[[(1R,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530157
2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156644886

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC2Cc3c(cccc3OCC(=O)CO)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is SHHVKPXEURAPOC-QQCYWEINSA-N. The full InChI is InChI=1S/C24H34O5/c1-2-3-4-7-18(26)9-10-20-21-11-16-6-5-8-24(29-15-19(27)14-25)22(16)12-17(21)13-23(20)28/h5-6,8-10,17-18,20-21,23,25-26,28H,2-4,7,11-15H2,1H3/t17?,18-,20+,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.53 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123978161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).