[(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate

C24H30O4 — CID 102198240

IUPAC[(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H]1C(=C2C3CC4CC(C3)CC2C4)C[C@@H](O)[C@H]1O
InChIInChI=1S/C24H30O4/c1-13(25)28-24(16-5-3-2-4-6-16)22-19(12-20(26)23(22)27)21-17-8-14-7-15(10-17)11-18(21)9-14/h2-6,14-15,17-18,20,22-24,26-27H,7-12H2,1H3/b21-19-/t14?,15?,17?,18?,20-,22-,23-,24-/m1/s1
InChIKeyCNGINTRUZOYPEM-RSYOUWGGSA-N
MW382.50 g/mol
LogP3.79
Rot. Bonds3

About [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate

[(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate (PubChem CID 102198240) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate
PubChem CID102198240
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H]1C(=C2C3CC4CC(C3)CC2C4)C[C@@H](O)[C@H]1O
InChIInChI=1S/C24H30O4/c1-13(25)28-24(16-5-3-2-4-6-16)22-19(12-20(26)23(22)27)21-17-8-14-7-15(10-17)11-18(21)9-14/h2-6,14-15,17-18,20,22-24,26-27H,7-12H2,1H3/b21-19-/t14?,15?,17?,18?,20-,22-,23-,24-/m1/s1
InChIKeyCNGINTRUZOYPEM-RSYOUWGGSA-N
XLogP3.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[phenyl-(2-phenylcyclopropyl)methyl] acetate
CID 13252851
[(S)-[(1R,2S)-2-[(2S)-1,2-dihydroxypropan-2-yl]cyclopropyl]-phenylmethyl] acetate
CID 11807544
[(R)-[(1R,2S)-2-chlorocyclohexyl]-phenylmethyl] acetate
CID 11879476
[(R)-[(1S,2R)-2-chlorocyclohexyl]-phenylmethyl] acetate
CID 6543196
[cyclopropyl-(4-phenylphenyl)methyl] acetate
CID 540182
[(S)-phenyl-[(2S)-piperidin-2-yl]methyl] acetate;hydrochloride
CID 71573118
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
benzhydryl acetate;hydrazine
CID 122610283
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
2-[methoxy(phenyl)methyl]adamantane
CID 86199572
[(S)-[(3R,4S)-1-methyl-4-(2-methylprop-1-enyl)-2-oxopyrrolidin-3-yl]-phenylmethyl] benzoate
CID 53248090

Frequently Asked Questions

What is the IUPAC name of [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate?
The IUPAC name of [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate (CID 102198240) is [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate.
What is the SMILES notation for [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate?
The canonical SMILES for [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate is CC(=O)O[C@H](c1ccccc1)[C@@H]1C(=C2C3CC4CC(C3)CC2C4)C[C@@H](O)[C@H]1O.
What is the InChIKey of [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate?
The InChIKey is CNGINTRUZOYPEM-RSYOUWGGSA-N. The full InChI is InChI=1S/C24H30O4/c1-13(25)28-24(16-5-3-2-4-6-16)22-19(12-20(26)23(22)27)21-17-8-14-7-15(10-17)11-18(21)9-14/h2-6,14-15,17-18,20,22-24,26-27H,7-12H2,1H3/b21-19-/t14?,15?,17?,18?,20-,22-,23-,24-/m1/s1.
What are the key properties of [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate?
[(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate has a molecular weight of 382.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(1R,2S,3R)-5-(2-adamantylidene)-2,3-dihydroxycyclopentyl]-phenylmethyl] acetate is sourced from PubChem (CID 102198240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).